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

Systemtic Name: 3-[[3-(cyclohexylcarbonylamino)-4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(cyclohexanecarbonylamino)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[cyclohexyl(oxo)methyl]amino]-4-[4-[cyclopropyl(oxo)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(cyclohexanecarbonylamino)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(cyclohexanecarbonylamino)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C31H39N5O5 MolecularWeight: 561.67186

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCCN(CC4)C(=O)C5CC5

Isomeric SMILES

C1CCC(CC1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCCN(CC4)C(=O)C5CC5

InChI

InChI=1S/C31H39N5O5/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/h4,8,11-13,18,20-22,25H,1-3,5-7,9-10,14-17,19H2,(H,33,40)(H,34,39)(H,37,38)