beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid-2-tryptophyl-3-phenylalanyl-4-isoleucyl-8-arginine-oxytocin
[CAS# 130155-44-1]

Identification

• Name: beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid-2-tryptophyl-3-phenylalanyl-4-isoleucyl-8-arginine-oxytocin
• Synonyms: (2S)-N-[(1R)-2-[(2S)-2-[[(1S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-4-Guanidino-Butyl]Carbamoyl]Pyrrolidin-1-Yl]-1-Methanethioyl-2-Oxo-Ethyl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-(1H-Indol-3-Yl)-2-[[2-(1-Sulfanylcyclohexyl)Acetyl]Amino]Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]Butanediamide; (2S)-N-[(1R)-2-[(2S)-2-[[[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-4-Guanidinobutyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-1-Methanethioyl-2-Oxoethyl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-(1H-Indol-3-Yl)-2-[[2-(1-Mercaptocyclohexyl)-1-Oxoethyl]Amino]-1-Oxopropyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-3-Methyl-1-Oxopentyl]Amino]Butanediamide; (2S)-N-[(1R)-2-[(2S)-2-[[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-4-Guanidino-Butyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Keto-1-Thioformyl-Ethyl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-(1H-Indol-3-Yl)-2-[[2-(1-Mercaptocyclohexyl)Acetyl]Amino]Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]Succinamide
• Molecular Formula: C₅₄H₇₆N₁₄O₁₀S₂
• Molecular Weight: 1145.40
• CAS Registry Number: 130155-44-1
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CC2(S)CCCCC2)CC3=C[NH]C4=CC=CC=C34)CC5=CC=CC=C5)[C@H](CC)C)CC(=O)N)C=S)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N
• InChI: 1S/C54H76N14O10S2/c1-3-31(2)45(51(77)65-39(26-42(55)69)48(74)66-40(30-79)52(78)68-23-13-19-41(68)50(76)63-36(18-12-22-59-53(57)58)46(72)61-29-43(56)70)67-49(75)37(24-32-14-6-4-7-15-32)64-47(73)38(25-33-28-60-35-17-9-8-16-34(33)35)62-44(71)27-54(80)20-10-5-11-21-54/h4,6-9,14-17,28,30-31,36-41,45,60,80H,3,5,10-13,18-27,29H2,1-2H3,(H2,55,69)(H2,56,70)(H,61,72)(H,62,71)(H,63,76)(H,64,73)(H,65,77)(H,66,74)(H,67,75)(H4,57,58,59)/t31-,36-,37-,38+,39-,40-,41-,45-/m0/s1
• InChIKey: IBCDIRAZXBDEHP-PTIVSIIRSA-N

Properties

• Density: 1.452g/cm³ (Cal.)