(2S)-2-[[(2R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[4-(4-nitrophenyl)butanoylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[4-(4-nitrophenyl)butanoylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-3-(benzothiophen-3-yl)-2-[4-(4-nitrophenyl)butanoylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[4-(4-nitrophenyl)-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-3-(1-benzothiophen-3-yl)-2-[4-(4-nitrophenyl)butanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-3-(benzothiophen-3-yl)-2-[4-(4-nitrophenyl)butanoylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C36H36N6O7S MolecularWeight: 696.77204

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC(CC2=CN=CN2)C(=O)O)NC(=O)C(CC3=CSC4=CC=CC=C43)NC(=O)CCCC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)[C@H](CC3=CSC4=CC=CC=C43)NC(=O)CCCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C36H36N6O7S/c43-33(12-6-9-23-13-15-27(16-14-23)42(48)49)39-30(18-25-21-50-32-11-5-4-10-28(25)32)35(45)40-29(17-24-7-2-1-3-8-24)34(44)41-31(36(46)47)19-26-20-37-22-38-26/h1-5,7-8,10-11,13-16,20-22,29-31H,6,9,12,17-19H2,(H,37,38)(H,39,43)(H,40,45)(H,41,44)(H,46,47)/t29-,30+,31+/m1/s1