(2S)-N-[(2S)-1-Amino-1-Oxohexan-2-Yl]-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(Benzoylamino)-5-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]Pentanoyl]Amino]Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Phenylpropanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carboxamide
[CAS# 157610-44-1]

Identification

• Name: (2S)-N-[(2S)-1-Amino-1-Oxohexan-2-Yl]-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(Benzoylamino)-5-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]Pentanoyl]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)-5-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]Pentanoyl]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)-5-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]-1-Oxo-2-[(Oxo-Phenylmethyl)Amino]Pentyl]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)-5-[(7-Nitrobenzofurazan-4-Yl)Amino]Pentanoyl]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: C₅₇H₆₇N₁₃O₁₁
• Molecular Weight: 1110.24
• CAS Registry Number: 157610-44-1
• 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)CCCNC2=CC=C([N+]([O-])=O)C3=NON=C23)C)CC4=C[NH]C5=C4C=CC=C5)CC6=CC=CC=C6)CCC7)C(=O)N8[C@H](C(=O)N[C@H](C(=O)N)CCCC)CCC8
• InChI: 1S/C57H67N13O11/c1-3-4-21-41(50(58)71)62-55(76)46-24-14-29-68(46)57(78)47-25-15-30-69(47)56(77)44(31-35-16-7-5-8-17-35)65-54(75)43(32-37-33-60-39-22-12-11-20-38(37)39)64-51(72)34(2)61-53(74)42(63-52(73)36-18-9-6-10-19-36)23-13-28-59-40-26-27-45(70(79)80)49-48(40)66-81-67-49/h5-12,16-20,22,26-27,33-34,41-44,46-47,59-60H,3-4,13-15,21,23-25,28-32H2,1-2H3,(H2,58,71)(H,61,74)(H,62,76)(H,63,73)(H,64,72)(H,65,75)/t34-,41-,42-,43+,44-,46-,47+/m0/s1
• InChIKey: HYKCXAOAAIQPOE-AWSLGLKCSA-N

Properties

• Density: 1.359g/cm³ (Cal.)