(2S)-N-[(2S)-1-Amino-1-Oxohexan-2-Yl]-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(Benzoylamino)-6-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]Hexanoyl]Amino]Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Phenylpropanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carboxamide
[CAS# 157610-41-8]

Identification

• Name: (2S)-N-[(2S)-1-Amino-1-Oxohexan-2-Yl]-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(Benzoylamino)-6-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]Hexanoyl]Amino]Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Phenylpropanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carboxamide
• Synonyms: (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(Benzoylamino)-6-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]Hexanoyl]Amino]Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Phenyl-Propanoyl]Pyrrolidine-2-Carbonyl]-N-[(1S)-1-Carbamoylpentyl]Pyrrolidine-2-Carboxamide; (2S)-N-[(1S)-1-Carbamoylpentyl]-1-[[(2R)-1-[(2S)-2-[[(2R)-3-(1H-Indol-3-Yl)-2-[[(2S)-2-[[(2S)-6-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]-1-Oxo-2-[(Oxo-Phenylmethyl)Amino]Hexyl]Amino]-1-Oxopropyl]Amino]-1-Oxopropyl]Amino]-1-Oxo-3-Phenylpropyl]-2-Pyrrolidinyl]-Oxomethyl]-2-Pyrrolidinecarboxamide; (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(Benzoylamino)-6-[(7-Nitrobenzofurazan-4-Yl)Amino]Hexanoyl]Amino]Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Phenyl-Propanoyl]Pyrrolidine-2-Carbonyl]-N-[(1S)-1-Carbamoylpentyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₅₈H₆₉N₁₃O₁₁
• Molecular Weight: 1124.26
• CAS Registry Number: 157610-41-8
• SMILES: [C@H]7(N(C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=CC=CC=C1)CCCCNC2=CC=C([N+]([O-])=O)C3=NON=C23)C)CC4=C[NH]C5=CC=CC=C45)CC6=CC=CC=C6)CCC7)C(=O)N8[C@H](C(=O)N[C@H](C(=O)N)CCCC)CCC8
• InChI: 1S/C58H69N13O11/c1-3-4-22-42(51(59)72)63-56(77)47-25-15-30-69(47)58(79)48-26-16-31-70(48)57(78)45(32-36-17-7-5-8-18-36)66-55(76)44(33-38-34-61-40-23-12-11-21-39(38)40)65-52(73)35(2)62-54(75)43(64-53(74)37-19-9-6-10-20-37)24-13-14-29-60-41-27-28-46(71(80)81)50-49(41)67-82-68-50/h5-12,17-21,23,27-28,34-35,42-45,47-48,60-61H,3-4,13-16,22,24-26,29-33H2,1-2H3,(H2,59,72)(H,62,75)(H,63,77)(H,64,74)(H,65,73)(H,66,76)/t35-,42-,43-,44+,45-,47-,48+/m0/s1
• InChIKey: QPHVEJJSCPWZEE-DCOIRBKVSA-N

Properties

• Density: 1.349g/cm³ (Cal.)