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Basic Information

Molecular Structure:
CAS No.:	214766-78-6
Name:	DEGARELIX
Article Data:	4

Formula:	C₈₂H₁₀₃ClN₁₈O₁₆
Molecular Weight:	1632.28
Synonyms:	Acetyl-2-naphthylalanyl-3-chlorophenylalanyl-1-oxohexadecyl-seryl-4-aminophenylalanyl(hydroorotyl)-4-aminophenylalanyl(carbamoyl)-leucyl-ILys-prolyl-alaninamide;Degarelix;Firmagon;D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-4-[[[(4S)-hexahydro-2,6-dioxo-4-pyrimidinyl]carbonyl]amino]-L-phenylalanyl-4-[(aminocarbonyl)amino]-D-phenylalanyl-L-leucyl-N6-(1-methylethyl)-L-lysyl-L-prolyl-;
EINECS:	807-277-4
Density:	1.325 g/cm³
PSA:	512.87000
LogP:	7.56580

Synthetic route

: C148H217ClN18O20

: 214766-78-6
acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-Ser-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-Leu-N6-(1-methylethyl)-L-lysyl-Pro-D-Ala-NH2

Conditions

Conditions	Yield
With chlorotriisopropylsilane; trifluoroacetic acid In water at 20℃; for 2h; Cooling with ice;

: Fmoc-Rink resin

: 35661-60-0
Fmoc-Leu-OH

: Fmoc-L-Lys(iPr,Boc)-OH

: 9-fluorenylmethyloxycarbonyl-N(4)-(L-hydroorotyl)-4-aminophenylalanine

: 71989-31-6
Fmoc-Pro-OH

: 71989-33-8
Fmoc-Ser(tBu)-OH

: 108-24-7
acetic anhydride

: 35661-38-2, 35661-39-3, 79990-15-1
N-(9-fluorenylmethoxycarbonyl)-D-alanine

: N-[(9-fluorenyl)methoxycarbonyl]-3-(2-naphthyl)-D-alanine

: 9-fluorenylmethyloxycarbonyl-D-4-chlorophenylalanine

: Nα-(fluorenylmethyloxycarbonyl)-p-ureido-D-phenylalanine

: (R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-3-yl)propanoic acid

: 214766-78-6
acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-Ser-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-Leu-N6-(1-methylethyl)-L-lysyl-Pro-D-Ala-NH2

Conditions

Conditions	Yield
Stage #1: Fmoc-Rink resin With tert-butylamine In N,N-dimethyl-formamide Rink amide resin; Stage #2: N-(9-fluorenylmethoxycarbonyl)-D-alanine With diisopropyl-carbodiimide In N,N-dimethyl-formamide for 1h; Rink amide resin; Stage #3: Fmoc-Leu-OH; Fmoc-L-Lys(iPr,Boc)-OH; Fmoc-4-[2,6-dioxohexahydropyrimidine-4-carbonylamino]phenylalanine-OH; Fmoc-Pro-OH; Fmoc-Ser(tBu)-OH; acetic anhydride; N-[(9-fluorenyl)methoxycarbonyl]-3-(2-naphthyl)-D-alanine; N-Fmoc-D-(4-chlorophenyl)alanine; Nα-(fluorenylmethyloxycarbonyl)-p-ureido-D-phenylalanine; (R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-3-yl)propanoic acid Further stages;	67%

Yield

Stage #1: Fmoc-Rink resin With tert-butylamine In N,N-dimethyl-formamide Rink amide resin;
Stage #2: N-(9-fluorenylmethoxycarbonyl)-D-alanine With diisopropyl-carbodiimide In N,N-dimethyl-formamide for 1h; Rink amide resin;
Stage #3: Fmoc-Leu-OH; Fmoc-L-Lys(iPr,Boc)-OH; Fmoc-4-[2,6-dioxohexahydropyrimidine-4-carbonylamino]phenylalanine-OH; Fmoc-Pro-OH; Fmoc-Ser(tBu)-OH; acetic anhydride; N-[(9-fluorenyl)methoxycarbonyl]-3-(2-naphthyl)-D-alanine; N-Fmoc-D-(4-chlorophenyl)alanine; Nα-(fluorenylmethyloxycarbonyl)-p-ureido-D-phenylalanine; (R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-3-yl)propanoic acid Further stages;

67%

...Expand

: C97H114ClN18O18Pol

: 214766-78-6
acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-Ser-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-Leu-N6-(1-methylethyl)-L-lysyl-Pro-D-Ala-NH2

Conditions

Conditions	Yield
With hydrogen fluoride; methoxybenzene MBHA resin;

: C62H82N11O11Pol

: 71989-33-8
Fmoc-Ser(tBu)-OH

: 108-24-7
acetic anhydride

: N-[(9-fluorenyl)methoxycarbonyl]-3-(2-naphthyl)-D-alanine

: 9-fluorenylmethyloxycarbonyl-D-4-chlorophenylalanine

: (R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-3-yl)propanoic acid

: 214766-78-6
acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-Ser-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-Leu-N6-(1-methylethyl)-L-lysyl-Pro-D-Ala-NH2

Conditions

Conditions	Yield
Stage #1: C62H82N11O11Pol With piperidine In N,N-dimethyl-formamide for 0.416667h; Rink amide resin; Stage #2: Fmoc-Ser(tBu)-OH With ethyl cyanoglyoxylate-2-oxime; diisopropyl-carbodiimide for 1h; Rink amide resin; Stage #3: acetic anhydride; N-[(9-fluorenyl)methoxycarbonyl]-3-(2-naphthyl)-D-alanine; N-Fmoc-D-(4-chlorophenyl)alanine; (R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-3-yl)propanoic acid Further stages;	1.53 g

Yield

Stage #1: C62H82N11O11Pol With piperidine In N,N-dimethyl-formamide for 0.416667h; Rink amide resin;
Stage #2: Fmoc-Ser(tBu)-OH With ethyl cyanoglyoxylate-2-oxime; diisopropyl-carbodiimide for 1h; Rink amide resin;
Stage #3: acetic anhydride; N-[(9-fluorenyl)methoxycarbonyl]-3-(2-naphthyl)-D-alanine; N-Fmoc-D-(4-chlorophenyl)alanine; (R)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-3-yl)propanoic acid Further stages;

1.53 g

...Expand

: C91H118ClN18O18Pol

: 214766-78-6
acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-Ser-4-((((4S)-2,6-dioxohexahydropyrimidin-4-yl)carbonyl)amino)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-Leu-N6-(1-methylethyl)-L-lysyl-Pro-D-Ala-NH2

Conditions

Conditions	Yield
With chlorotriisopropylsilane; water; trifluoroacetic acid	291 g

Total:122 Page 1 of 4 1 2 3 4 Next>>

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Specification

1. Introduction of Degarelix acetate

Degarelix acetate is one kind of gray white powder. This chemical's classification codes are GnRH antagonists; Gonadotropin-releasing hormone antagonist; Peptides; Treatment of prostate cancer. Degarelix is a hormonal therapy used in the treatment of prostate cancer. Degarelix has an immediate onset of action, binding to gonadotropin-releasing hormone (GnRH) receptors in the pituitary gland and blocking their interaction with GnRH.

2. Properties Degarelix acetate

Physical properties of Degarelix acetate: (1)ACD/LogP: 4.45; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.12; (7)ACD/KOC (pH 5.5): 3.73; (8)ACD/KOC (pH 7.4): 4.97; (9)#H bond acceptors: 34; (10)#H bond donors: 19; (11)#Freely Rotating Bonds: 42; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 432.75 cm³; (14)Molar Volume: 1231.3 cm³; (15)Surface Tension: 64.3 dyne/cm; (16)Density: 1.325 g/cm³.

3. Structure Descriptors of Degarelix acetate

You could convert the following datas into the molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@@H](C(=O)N)C)CCC2)CCCCNC(C)C)CC(C)C)Cc3ccc(NC(=O)N)cc3)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)Cc5cc4 ccccc4cc5)Cc6ccc(Cl)cc6)Cc7cccnc7)CO)[C@H]8NC(=O)NC(=O)C8
(2)InChI: InChI=1/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1
(3)InChIKey: MEUCPCLKGZSHTA-XYAYPHGZBL