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

Systemtic Name: 3-[[4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)-3-(phenylcarbamoylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(phenylcarbamoylamino)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[anilino(oxo)methyl]amino]-4-[4-[cyclopropyl(oxo)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(phenylcarbamoylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(phenylcarbamoylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C31H34N6O5 MolecularWeight: 570.63886

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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)NC5=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)NC5=CC=CC=C5

InChI

InChI=1S/C31H34N6O5/c38-28(39)19-25(23-6-4-13-32-20-23)34-29(40)22-11-12-27(26(18-22)35-31(42)33-24-7-2-1-3-8-24)36-14-5-15-37(17-16-36)30(41)21-9-10-21/h1-4,6-8,11-13,18,20-21,25H,5,9-10,14-17,19H2,(H,34,40)(H,38,39)(H2,33,35,42)