3-[[3-(ethylcarbamoylamino)-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-(ethylcarbamoylamino)-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(ethylcarbamoylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-(ethylcarbamoylamino)-4-[4-[oxo(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(ethylcarbamoylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(ethylcarbamoylamino)-4-[4-(2-thenoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C28H32N6O5S MolecularWeight: 564.65588

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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=CC=CS4

Isomeric SMILES

CCNC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCCN(CC3)C(=O)C4=CC=CS4

InChI

InChI=1S/C28H32N6O5S/c1-2-30-28(39)32-22-16-19(26(37)31-21(17-25(35)36)20-6-3-10-29-18-20)8-9-23(22)33-11-5-12-34(14-13-33)27(38)24-7-4-15-40-24/h3-4,6-10,15-16,18,21H,2,5,11-14,17H2,1H3,(H,31,37)(H,35,36)(H2,30,32,39)