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

Systemtic Name: 3-[[3-(ethylcarbamoylamino)-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(ethylcarbamoylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-(ethylcarbamoylamino)-4-[4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(ethylcarbamoylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(ethylcarbamoylamino)-4-[4-(2-thenoyl)piperazino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C27H30N6O5S MolecularWeight: 550.6293

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCN(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)N3CCN(CC3)C(=O)C4=CC=CS4

InChI

InChI=1S/C27H30N6O5S/c1-2-29-27(38)31-21-15-18(25(36)30-20(16-24(34)35)19-5-3-9-28-17-19)7-8-22(21)32-10-12-33(13-11-32)26(37)23-6-4-14-39-23/h3-9,14-15,17,20H,2,10-13,16H2,1H3,(H,30,36)(H,34,35)(H2,29,31,38)