beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid-2-trp-8-arg-oxytocin
[CAS# 133851-41-9]

Identification

• Name: beta-Mercapto-beta,beta-cyclopentamethylenepropionic acid-2-trp-8-arg-oxytocin
• Synonyms: (2S)-N-[(1S)-3-Amino-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-4-Guanidino-Butyl]Carbamoyl]Pyrrolidin-1-Yl]-1-Methanethioyl-2-Oxo-Ethyl]Carbamoyl]-3-Oxo-Propyl]-2-[[(2S,3S)-2-[[(2S)-3-(1H-Indol-3-Yl)-2-[[2-(1-Sulfanylcyclohexyl)Acetyl]Amino]Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]Pentanediamide; (2S)-N-[(1S)-3-Amino-1-[[[(1R)-2-[(2S)-2-[[[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-4-Guanidinobutyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-1-Methanethioyl-2-Oxoethyl]Amino]-Oxomethyl]-3-Oxopropyl]-2-[[(2S,3S)-2-[[(2S)-3-(1H-Indol-3-Yl)-2-[[2-(1-Mercaptocyclohexyl)-1-Oxoethyl]Amino]-1-Oxopropyl]Amino]-3-Methyl-1-Oxopentyl]Amino]Pentanediamide; (2S)-N-[(1S)-3-Amino-1-[[(1R)-2-[(2S)-2-[[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-4-Guanidino-Butyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Keto-1-Thioformyl-Ethyl]Carbamoyl]-3-Keto-Propyl]-2-[[(2S,3S)-2-[[(2S)-3-(1H-Indol-3-Yl)-2-[[2-(1-Mercaptocyclohexyl)Acetyl]Amino]Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]Glutaramide
• Molecular Formula: C₅₀H₇₅N₁₅O₁₁S₂
• Molecular Weight: 1126.36
• CAS Registry Number: 133851-41-9
• 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)[C@H](CC)C)CCC(=O)N)CC(=O)N)C=S)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N
• InChI: 1S/C50H75N15O11S2/c1-3-27(2)41(64-45(73)33(21-28-24-57-30-12-6-5-11-29(28)30)59-40(69)23-50(78)17-7-4-8-18-50)47(75)61-32(15-16-37(51)66)43(71)62-34(22-38(52)67)44(72)63-35(26-77)48(76)65-20-10-14-36(65)46(74)60-31(13-9-19-56-49(54)55)42(70)58-25-39(53)68/h5-6,11-12,24,26-27,31-36,41,57,78H,3-4,7-10,13-23,25H2,1-2H3,(H2,51,66)(H2,52,67)(H2,53,68)(H,58,70)(H,59,69)(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,73)(H4,54,55,56)/t27-,31-,32-,33-,34-,35-,36-,41-/m0/s1
• InChIKey: JHUUTRDPYDXZJI-UHUBCKHXSA-N

Properties

• Density: 1.507g/cm³ (Cal.)