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

Systemtic Name: 3-[[3-benzamido-4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-benzamido-4-[4-[cyclopropyl(oxo)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C31H33N5O5 MolecularWeight: 555.62422

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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)C5=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)C5=CC=CC=C5

InChI

InChI=1S/C31H33N5O5/c37-28(38)19-25(24-8-4-13-32-20-24)33-30(40)23-11-12-27(26(18-23)34-29(39)21-6-2-1-3-7-21)35-14-5-15-36(17-16-35)31(41)22-9-10-22/h1-4,6-8,11-13,18,20,22,25H,5,9-10,14-17,19H2,(H,33,40)(H,34,39)(H,37,38)