(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-N-[(2R)-1-Amino-3-(2-Naphthyl)-1-Oxo-2-Propanyl]-19-{[(2R)-2-Amino-3-(2-Naphthyl)Propanoyl]Amino}-16-(4-Hydroxybenzyl)-13-(1H-Indol-3-Ylmethyl)-7-Isopropyl-6, 9,12,15,18-Pentaoxo-1,2-Dithia-5,8,11,14,17-Pentaazacycloicosane-4-Carboxamide
[CAS# 111857-96-6]

Identification

• Name: (4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-N-[(2R)-1-Amino-3-(2-Naphthyl)-1-Oxo-2-Propanyl]-19-{[(2R)-2-Amino-3-(2-Naphthyl)Propanoyl]Amino}-16-(4-Hydroxybenzyl)-13-(1H-Indol-3-Ylmethyl)-7-Isopropyl-6, 9,12,15,18-Pentaoxo-1,2-Dithia-5,8,11,14,17-Pentaazacycloicosane-4-Carboxamide
• Synonyms: BIM 23042
• Molecular Formula: C₆₃H₇₂N₁₁O₉S₂
• Molecular Weight: 1192.45
• CAS Registry Number: 111857-96-6
• SMILES: CC(C)[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)N)C(=O)N[C@H](CC7=CC8=CC=CC=C8C=C7)C(=O)N
• InChI: 1S/C63H73N11O9S2/c1-36(2)55-63(83)73-54(61(81)69-50(56(66)76)31-39-19-23-41-12-4-6-14-43(41)28-39)35-85-84-34-53(72-57(77)47(65)29-38-18-22-40-11-3-5-13-42(40)27-38)62(82)70-51(30-37-20-24-45(75)25-21-37)59(79)71-52(32-44-33-67-48-16-8-7-15-46(44)48)60(80)68-49(58(78)74-55)17-9-10-26-64/h3-8,11-16,18-25,27-28,33,36,47,49-55,67,75H,9-10,17,26,29-32,34-35,64-65H2,1-2H3,(H2,66,76)(H,68,80)(H,69,81)(H,70,82)(H,71,79)(H,72,77)(H,73,83)(H,74,78)/t47-,49+,50-,51+,52-,53+,54+,55+/m1/s1
• InChIKey: WASLGBPOQJKRMS-AAFDAGAGSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 1554.2±65.0°C at 760 mmHg (Cal.)
• Flash point: 893.7±34.3°C (Cal.)
• Refractive index: 1.709 (Cal.)
• solubility: Soluble to 2 mg/ml in 20% acetonitrile