N-alpha-Benzoyl-(gamma-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)-2,4-diaminobutyryl)-alanyl-tryptophyl-phenylalanyl-prolyl-prolyl-norleucinamide
[CAS# 161238-74-0]

Identification

• Name: N-alpha-Benzoyl-(gamma-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)-2,4-diaminobutyryl)-alanyl-tryptophyl-phenylalanyl-prolyl-prolyl-norleucinamide
• Synonyms: (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(Benzoylamino)-4-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]Butanoyl]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)-4-[(4-Nitro-2,1,3-Benzoxadiazol-7-Yl)Amino]-1-Oxo-2-[(Oxo-Phenylmethyl)Amino]Butyl]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)-4-[(7-Nitrobenzofurazan-4-Yl)Amino]Butanoyl]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: C₅₆H₆₅N₁₃O₁₁
• Molecular Weight: 1096.21
• CAS Registry Number: 161238-74-0
• 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)CCNC2=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/C56H65N13O11/c1-3-4-20-40(49(57)70)61-54(75)45-22-13-28-67(45)56(77)46-23-14-29-68(46)55(76)43(30-34-15-7-5-8-16-34)64-53(74)42(31-36-32-59-38-21-12-11-19-37(36)38)63-50(71)33(2)60-52(73)41(62-51(72)35-17-9-6-10-18-35)26-27-58-39-24-25-44(69(78)79)48-47(39)65-80-66-48/h5-12,15-19,21,24-25,32-33,40-43,45-46,58-59H,3-4,13-14,20,22-23,26-31H2,1-2H3,(H2,57,70)(H,60,73)(H,61,75)(H,62,72)(H,63,71)(H,64,74)/t33-,40-,41-,42+,43-,45-,46+/m0/s1
• InChIKey: VOHGFGFPNNJOFE-GYCURRFDSA-N

Properties

• Density: 1.37g/cm³ (Cal.)