CAS No.189691-06-3,PT-141 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	189691-06-3
Name:	PT-141

Formula:	C₅₀H₆₈N₁₄O₁₀
Molecular Weight:	1025.18
Synonyms:	N-Acetyl-L-norleucyl-L-alpha-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-L-lysine (2-7)-lactam;Bremelanotide;PT 141;
Density:	1.43 g/cm³
Appearance:	white powder
PSA:	376.47000
LogP:	3.50620

Synthetic route

bremelanotide: 189691-06-3
bremelanotide

: diethyl 4-((3r,5r,7r)-adamantan-1-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C60H82N14O10: C60H82N14O10

Conditions

Conditions	Yield
With trifluoroacetic acid In 2,2,2-trifluoroethanol at 35℃; for 9h; Irradiation; Inert atmosphere; Sealed tube; chemospecific reaction;	47%

: 189691-06-3
bremelanotide

: diethyl 4-((3r,5r,7r)-adamantan-1-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

: C60H82N14O10

Conditions

Conditions	Yield
With trifluoroacetic acid In 2,2,2-trifluoroethanol at 35℃; for 9h; Irradiation; Inert atmosphere; Sealed tube; chemospecific reaction;	47%

: 189691-06-3
bremelanotide

: 1539-59-9
4-cyclohexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester

: C56H78N14O10

Conditions

Conditions	Yield
With trifluoroacetic acid In 2,2,2-trifluoroethanol at 35℃; for 9h; Irradiation; Inert atmosphere; Sealed tube; chemospecific reaction;	38%

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Specification

The L-Lysine,N-acetyl-L-norleucyl-L-a-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, (2®7)-lactam, with the CAS registry number 189691-06-3, is also known as Bremelanotide PT 141. This chemical's molecular formula is C₅₀H₆₈N₁₄O₁₀ and molecular weight is 1025.16. What's more, its IUPAC name is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-Acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(imidazol-1-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid and systematic name is called (3S,6S,9R,12S,23S)-15-[(N-Acetyl-L-norleucyl)amino]-9-benzyl-6-{3-[(diaminomethylidene)amino]propyl}-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacy clotricosane-23-carboxylic acid.This chemical's classification code is Treatment of Sexual Dysfunction (melanocortin receptor agonist).

Physical properties about L-Lysine,N-acetyl-L-norleucyl-L-a-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, (2®7)-lactam are: (1)ACD/LogP: -1.07; (2) # of Rule of 5 Violations: 3; (3) ACD/LogD (pH 5.5): -4.44; (4) ACD/LogD (pH 7.4): -3.68; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 24; (10) #H bond donors: 15; (11) #Freely Rotating Bonds: 17; (12) Polar Surface Area: 230.37 Å²; (13) Index of Refraction: 1.679; (14) Molar Refractivity: 268.87 cm³; (15) Molar Volume: 712.1 cm³;(16) Polarizability: 106.59 10^-24cm³; (17) Surface Tension: 62.6 dyne/cm; (18) Density: 1.43 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N[C@H](C(=O)NC1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCNC(=O)C1)Cc3c2ccccc2nc3)CCC/N=C(\N)N)Cc4ccccc4)Cc5cncn5)CCCC)C
(2) InChI: InChI=1/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41?/m0/s1
(3) InChIKey: FFHBJDQSGDNCIV-QXWQYKQHBN