(2S)-2-[[(2R)-2-[[(2S)-2-[[4-(4-fluorophenyl)-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[4-(4-fluorophenyl)-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[4-(4-fluorophenyl)-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[4-(4-fluorophenyl)-1,4-dioxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[4-(4-fluorophenyl)-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C36H35FN6O6 MolecularWeight: 666.698103

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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=CNC4=CC=CC=C43)NC(=O)CCC(=O)C5=CC=C(C=C5)F

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=CNC4=CC=CC=C43)NC(=O)CCC(=O)C5=CC=C(C=C5)F

InChI

InChI=1S/C36H35FN6O6/c37-25-12-10-23(11-13-25)32(44)14-15-33(45)41-30(17-24-19-39-28-9-5-4-8-27(24)28)35(47)42-29(16-22-6-2-1-3-7-22)34(46)43-31(36(48)49)18-26-20-38-21-40-26/h1-13,19-21,29-31,39H,14-18H2,(H,38,40)(H,41,45)(H,42,47)(H,43,46)(H,48,49)/t29-,30+,31+/m1/s1