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

Systemtic Name: 3-[[3-(propylcarbamoylamino)-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(propylcarbamoylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[oxo-[3-[[oxo(propylamino)methyl]amino]-4-[4-[oxo(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(propylcarbamoylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(propylcarbamoylamino)-4-[4-(2-thenoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C29H34N6O5S MolecularWeight: 578.68246

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=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

CCCNC(=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/C29H34N6O5S/c1-2-10-31-29(40)33-23-17-20(27(38)32-22(18-26(36)37)21-6-3-11-30-19-21)8-9-24(23)34-12-5-13-35(15-14-34)28(39)25-7-4-16-41-25/h3-4,6-9,11,16-17,19,22H,2,5,10,12-15,18H2,1H3,(H,32,38)(H,36,37)(H2,31,33,40)