beta-Mercapto-beta,beta-Cyclopentamethylene-Propionyl-Tyr(Me)-Ile-Gln-Asn-Cys-Pro-Orn-Gly-NH2
[CAS# 77327-45-8]

Identification

• Name: beta-Mercapto-beta,beta-Cyclopentamethylene-Propionyl-Tyr(Me)-Ile-Gln-Asn-Cys-Pro-Orn-Gly-NH2
• Synonyms: (2S)-N-[(1S)-4-Amino-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]Butyl]-1-[(10R,13S,16S,22S)-13-(2-Amino-2-Oxo-Ethyl)-16-(3-Amino-3-Oxo-Propyl)-22-[(4-Methoxyphenyl)Methyl]-12,15,18,21,24-Pentaoxo-19-Sec-Butyl-7,8-Dithia-11,14,17,20,23-Pentazaspiro[5.19]Pentacosane-10-Carbonyl]Pyrrolidine-2-Carboxamide; (2S)-N-[(1S)-4-Amino-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]Butyl]-1-[[(10R,13S,16S,22S)-13-(2-Amino-2-Oxoethyl)-16-(3-Amino-3-Oxopropyl)-22-[(4-Methoxyphenyl)Methyl]-12,15,18,21,24-Pentaoxo-19-Sec-Butyl-7,8-Dithia-11,14,17,20,23-Pentazaspiro[5.19]Pentacosan-10-Yl]-Oxomethyl]-2-Pyrrolidinecarboxamide; (2S)-N-[(1S)-4-Amino-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]Butyl]-1-[(10R,13S,16S,22S)-13-(2-Amino-2-Keto-Ethyl)-16-(3-Amino-3-Keto-Propyl)-12,15,18,21,24-Pentaketo-22-(4-Methoxybenzyl)-19-Sec-Butyl-7,8-Dithia-11,14,17,20,23-Pentazaspiro[5.19]Pentacosane-10-Carbonyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₈H₇₄N₁₂O₁₂S₂
• Molecular Weight: 1075.31
• CAS Registry Number: 77327-45-8
• SMILES: [C@@H]4(N(C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)CC2(SSC1)CCCCC2)CC3=CC=C(OC)C=C3)[C@H](CC)C)CCC(=O)N)CC(=O)N)CCC4)C(=O)N[C@H](C(=O)NCC(=O)N)CCCN
• InChI: 1S/C48H74N12O12S2/c1-4-27(2)40-46(70)56-31(16-17-36(50)61)42(66)57-33(23-37(51)62)43(67)58-34(47(71)60-21-9-11-35(60)45(69)55-30(10-8-20-49)41(65)53-25-38(52)63)26-73-74-48(18-6-5-7-19-48)24-39(64)54-32(44(68)59-40)22-28-12-14-29(72-3)15-13-28/h12-15,27,30-35,40H,4-11,16-26,49H2,1-3H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,65)(H,54,64)(H,55,69)(H,56,70)(H,57,66)(H,58,67)(H,59,68)/t27-,30-,31-,32-,33-,34-,35-,40?/m0/s1
• InChIKey: ZWVZXPFUQHTUKV-DCFRFDPNSA-N

Properties

• Density: 1.368g/cm³ (Cal.)
• Boiling point: 1537.602°C at 760 mmHg (Cal.)
• Flash point: 883.71°C (Cal.)