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

Systemtic Name: 3-[[4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)-3-(phenylmethoxycarbonylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(benzyloxycarbonylamino)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[4-[4-[cyclopropyl(oxo)methyl]-1,4-diazepan-1-yl]-3-(phenylmethoxycarbonylamino)phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(phenylmethoxycarbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(benzyloxycarbonylamino)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]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)OCC5=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)OCC5=CC=CC=C5

InChI

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