(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]-(phenylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]-(phenylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-benzyloxyphenyl)propanoyl]-benzyl-amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propyl]-(phenylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]-benzylamino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-benzoxyphenyl)propanoyl]-benzyl-amino]-3-(1H-indol-3-yl)propionic acid Formula: C40H40N6O5 MolecularWeight: 684.7828

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(C(CC2=CNC3=CC=CC=C32)C(=O)O)C(=O)C(CC4=CC=C(C=C4)OCC5=CC=CC=C5)NC(=O)C(CC6=CN=CN6)N

Isomeric SMILES

C1=CC=C(C=C1)CN([C@H](CC2=CNC3=CC=CC=C32)C(=O)O)C(=O)[C@H](CC4=CC=C(C=C4)OCC5=CC=CC=C5)NC(=O)[C@H](CC6=CN=CN6)N

InChI

InChI=1S/C40H40N6O5/c41-34(21-31-23-42-26-44-31)38(47)45-36(19-27-15-17-32(18-16-27)51-25-29-11-5-2-6-12-29)39(48)46(24-28-9-3-1-4-10-28)37(40(49)50)20-30-22-43-35-14-8-7-13-33(30)35/h1-18,22-23,26,34,36-37,43H,19-21,24-25,41H2,(H,42,44)(H,45,47)(H,49,50)/t34-,36-,37+/m0/s1