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

Systemtic Name: 3-[[3-(ethylcarbamoylamino)-4-(4-pyridin-3-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(ethylcarbamoylamino)-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-(ethylcarbamoylamino)-4-[4-[oxo(3-pyridinyl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(ethylcarbamoylamino)-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(ethylcarbamoylamino)-4-(4-nicotinoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C29H33N7O5 MolecularWeight: 559.61622

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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)C4=CN=CC=C4

Isomeric SMILES

CCNC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCCN(CC3)C(=O)C4=CN=CC=C4

InChI

InChI=1S/C29H33N7O5/c1-2-32-29(41)34-24-16-20(27(39)33-23(17-26(37)38)21-6-3-10-30-18-21)8-9-25(24)35-12-5-13-36(15-14-35)28(40)22-7-4-11-31-19-22/h3-4,6-11,16,18-19,23H,2,5,12-15,17H2,1H3,(H,33,39)(H,37,38)(H2,32,34,41)