CAS No.185413-30-3,AF12198 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	185413-30-3
Name:	AF12198

Formula:	C₉₆H₁₂₃N₁₉O₂₂
Molecular Weight:	1895.1179
Synonyms:	AF12198;AC-PHE-GLU-TRP-THR-PRO-GLY-TRP-TYR-GLN-AZE-TYR-ALA-LEU-PRO-LEU-NH2;AC-PHE-GLU-TRP-THR-PRO-GLY-TRP-TYR-GLN-L-AZETIDINE-2-CARBONYL-TYR-ALA-LEU-PRO-LEU-NH2;AC-PHE-GLU-TRP-THR-PRO-GLY-TRP-TYR-GLN-L-AZETIDINE-2-CARBOXYLIC ACID-TYR-ALA-LEU-PRO-LEU-NH2
Density:	1.354 g/cm³
Appearance:	solid
PSA:	625.88000
LogP:	5.63910

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Specification

The AF12198 with the CAS registry number 18543-68-5, is also known as L-Leucinamide,N-acetyl-L-phenylalanyl-L-a-glutamyl-L-tryptophyl-L-threonyl-L-prolylglycyl-L-tryptophyl-L-tyrosyl-L-glutaminyl-(2S)-2-azetidinecarbonyl-L-tyrosyl-L-alanyl-L-leucyl-L-prolyl-(9CI). This chemical's molecular formula is C₉₆H₁₂₃N₁₉O₂₂ and molecular weight is 1895.1179. What's more, its systematic name is (4S)-4-[[(2S)-2-Acetamido-3-phenyl-propanoyl]amino]-5-[[(1S)-2-[[(1S,2R)-1-[(2S)-2-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-4-amino-1-[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[(2S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]azetidine-1-carbonyl]-4-oxo-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid.

Physical properties about AF12198 are: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.126; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.793; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 41; (9)#H bond donors: 22; (10)#Freely Rotating Bonds: 51; (11)Polar Surface Area: 625.88 Å²; (12)Index of Refraction: 1.628; (13)Molar Refractivity: 497.052 cm³; (14)Molar Volume: 1399.902 cm³; (15)olarizability: 197.047×10^-24cm³; (16)Surface Tension: 68.544 dyne/cm; (17)Density: 1.354 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@@H](Cc4ccc(cc4)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N5CCC5C(=O)N[C@@H](Cc6ccc(cc6)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](Cc8c[nH]c9c8cccc9)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C)O
(2) InChI: InChI=1/C96H123N19O22/c1-51(2)41-69(83(98)124)107-92(133)77-24-16-38-113(77)95(136)75(42-52(3)4)111-84(125)53(5)102-86(127)71(44-57-25-29-61(118)30-26-57)110-93(134)78-37-40-115(78)94(135)68(33-35-79(97)120)106-88(129)72(45-58-27-31-62(119)32-28-58)108-89(130)73(46-59-48-99-65-21-13-11-19-63(59)65)104-80(121)50-101-91(132)76-23-15-39-114(76)96(137)82(54(6)116)112-90(131)74(47-60-49-100-66-22-14-12-20-64(60)66)109-85(126)67(34-36-81(122)123)105-87(128)70(103-55(7)117)43-56-17-9-8-10-18-56/h8-14,17-22,25-32,48-49,51-54,67-78,82,99-100,116,118-119H,15-16,23-24,33-47,50H2,1-7H3,(H2,97,120)(H2,98,124)(H,101,132)(H,102,127)(H,103,117)(H,104,121)(H,105,128)(H,106,129)(H,107,133)(H,108,130)(H,109,126)(H,110,134)(H,111,125)(H,112,131)(H,122,123)/t53-,54+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78?,82-/m0/s1
(3) InChIKey: VASLMBMCJADVGR-BRPRRQPRBE