(2S)-1-[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Oxoethyl)-13-[(2S)-Butan-2-Yl]-10-(1-Hydroxyethyl)-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-16-(Phenylmethyl)1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(2S)-1-[(2-Amino-2-Oxoethyl)Amino]-4-Methyl-1-Oxopentan-2-Yl]Pyrrolidine-2-Carboxamide
[CAS# 78578-27-5]

Identification

• Name: (2S)-1-[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Oxoethyl)-13-[(2S)-Butan-2-Yl]-10-(1-Hydroxyethyl)-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-16-(Phenylmethyl)1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(2S)-1-[(2-Amino-2-Oxoethyl)Amino]-4-Methyl-1-Oxopentan-2-Yl]Pyrrolidine-2-Carboxamide
• Synonyms: (2S)-1-[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Oxo-Ethyl)-10-(1-Hydroxyethyl)-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-16-(Phenylmethyl)-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide; (2S)-1-[[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(1-Hydroxyethyl)-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-16-(Phenylmethyl)-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-N-[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]-2-Pyrrolidinecarboxamide; (2S)-1-[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Keto-Ethyl)-16-(Benzyl)-10-(1-Hydroxyethyl)-6,9,12,15,18-Pentaketo-20,20-Dimethyl-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₄H₆₉N₁₁O₁₁S₂
• Molecular Weight: 992.22
• CAS Registry Number: 78578-27-5
• SMILES: [C@H]1(NC(=O)C(NC(=O)[C@@H](NC(=O)[C@H](N)C(SSC[C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N2[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)CCC2)(C)C)CC3=CC=CC=C3)[C@H](CC)C)[C@H](O)C
• InChI: 1S/C44H69N11O11S2/c1-8-23(4)33-40(63)54-34(24(5)56)41(64)50-28(19-31(45)57)37(60)52-29(43(66)55-16-12-15-30(55)39(62)49-26(17-22(2)3)36(59)48-20-32(46)58)21-67-68-44(6,7)35(47)42(65)51-27(38(61)53-33)18-25-13-10-9-11-14-25/h9-11,13-14,22-24,26-30,33-35,56H,8,12,15-21,47H2,1-7H3,(H2,45,57)(H2,46,58)(H,48,59)(H,49,62)(H,50,64)(H,51,65)(H,52,60)(H,53,61)(H,54,63)/t23-,24+,26-,27-,28-,29-,30-,33?,34-,35-/m0/s1
• InChIKey: GIYLBKDUGRUILS-MIOBVDQASA-N

Properties

• Density: 1.224g/cm³ (Cal.)
• Boiling point: 1415.097°C at 760 mmHg (Cal.)
• Flash point: 809.621°C (Cal.)