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

Systemtic Name: 3-[[4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)-3-(ethylcarbamoylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(ethylcarbamoylamino)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[4-[4-[cyclopropyl(oxo)methyl]-1,4-diazepan-1-yl]-3-(ethylcarbamoylamino)phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(ethylcarbamoylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(ethylcarbamoylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C27H34N6O5 MolecularWeight: 522.59606

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCCN(CC3)C(=O)C4CC4

Isomeric SMILES

CCNC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCCN(CC3)C(=O)C4CC4

InChI

InChI=1S/C27H34N6O5/c1-2-29-27(38)31-22-15-19(25(36)30-21(16-24(34)35)20-5-3-10-28-17-20)8-9-23(22)32-11-4-12-33(14-13-32)26(37)18-6-7-18/h3,5,8-10,15,17-18,21H,2,4,6-7,11-14,16H2,1H3,(H,30,36)(H,34,35)(H2,29,31,38)