3-[[4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)-3-(2-phenoxyethanoylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)-3-(2-phenoxyethanoylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(2-phenoxyacetyl)amino]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[4-[4-[cyclopropyl(oxo)methyl]-1,4-diazepan-1-yl]-3-[(1-oxo-2-phenoxyethyl)amino]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(2-phenoxyacetyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(2-phenoxyacetyl)amino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C32H35N5O6 MolecularWeight: 585.6502

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)COC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)COC5=CC=CC=C5

InChI

InChI=1S/C32H35N5O6/c38-29(21-43-25-7-2-1-3-8-25)34-27-18-23(31(41)35-26(19-30(39)40)24-6-4-13-33-20-24)11-12-28(27)36-14-5-15-37(17-16-36)32(42)22-9-10-22/h1-4,6-8,11-13,18,20,22,26H,5,9-10,14-17,19,21H2,(H,34,38)(H,35,41)(H,39,40)