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

Systemtic Name: 3-[[4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)-3-(2-phenylethanoylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)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-phenylethyl)amino]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C32H35N5O5 MolecularWeight: 569.6508

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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)CC5=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)CC5=CC=CC=C5

InChI

InChI=1S/C32H35N5O5/c38-29(18-22-6-2-1-3-7-22)34-27-19-24(31(41)35-26(20-30(39)40)25-8-4-13-33-21-25)11-12-28(27)36-14-5-15-37(17-16-36)32(42)23-9-10-23/h1-4,6-8,11-13,19,21,23,26H,5,9-10,14-18,20H2,(H,34,38)(H,35,41)(H,39,40)