(2S)-1-[(4R,7R,10S,13S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-[(2S)-Butan-2-Yl]-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(2S)-1-[(2-Amino-2-Oxoethyl)Amino]-3-(1H-Indol-3-Yl)-1-Oxopropan-2-Yl]Pyrrolidine-2-Carboxamide
[CAS# 75511-62-5]

Identification

• Name: (2S)-1-[(4R,7R,10S,13S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-[(2S)-Butan-2-Yl]-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(2S)-1-[(2-Amino-2-Oxoethyl)Amino]-3-(1H-Indol-3-Yl)-1-Oxopropan-2-Yl]Pyrrolidine-2-Carboxamide
• Synonyms: (2S)-1-[(4R,7R,10S,13S,16S,19R)-19-Amino-7-(2-Amino-2-Oxo-Ethyl)-10-(3-Amino-3-Oxo-Propyl)-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-2-[(2-Amino-2-Oxo-Ethyl)Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxo-Ethyl]Pyrrolidine-2-Carboxamide; (2S)-1-[[(4R,7R,10S,13S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-N-[(1S)-2-[(2-Amino-2-Oxoethyl)Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxoethyl]-2-Pyrrolidinecarboxamide; (2S)-1-[(4R,7R,10S,13S,16S,19R)-19-Amino-7-(2-Amino-2-Keto-Ethyl)-10-(3-Amino-3-Keto-Propyl)-16-(4-Hydroxybenzyl)-6,9,12,15,18-Pentaketo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-2-[(2-Amino-2-Keto-Ethyl)Amino]-1-(1H-Indol-3-Ylmethyl)-2-Keto-Ethyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₈H₆₅N₁₃O₁₂S₂
• Molecular Weight: 1080.24
• CAS Registry Number: 75511-62-5
• SMILES: [C@H]1(NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N4[C@H](C(=O)N[C@@H](CC2=C[NH]C3=C2C=CC=C3)C(=O)NCC(=O)N)CCC4)CC5=CC=C(O)C=C5)[C@H](CC)C
• InChI: 1S/C48H65N13O12S2/c1-3-24(2)40-47(72)55-31(14-15-37(50)63)43(68)57-34(19-38(51)64)44(69)59-35(23-75-74-22-29(49)41(66)56-32(45(70)60-40)17-25-10-12-27(62)13-11-25)48(73)61-16-6-9-36(61)46(71)58-33(42(67)54-21-39(52)65)18-26-20-53-30-8-5-4-7-28(26)30/h4-5,7-8,10-13,20,24,29,31-36,40,53,62H,3,6,9,14-19,21-23,49H2,1-2H3,(H2,50,63)(H2,51,64)(H2,52,65)(H,54,67)(H,55,72)(H,56,66)(H,57,68)(H,58,71)(H,59,69)(H,60,70)/t24-,29-,31-,32-,33-,34+,35-,36-,40-/m0/s1
• InChIKey: YLQXXIOAISZOEP-SVOOIWBVSA-N

Properties

• Density: 1.324g/cm³ (Cal.)
• Boiling point: 1650.544°C at 760 mmHg (Cal.)
• Flash point: 952.014°C (Cal.)