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

Systemtic Name: 3-[[3-(phenylmethoxycarbonylamino)-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(benzyloxycarbonylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[oxo-[4-[4-[oxo(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]-3-(phenylmethoxycarbonylamino)phenyl]methyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(phenylmethoxycarbonylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(benzyloxycarbonylamino)-4-[4-(2-thenoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C33H33N5O6S MolecularWeight: 627.71002

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)OCC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C33H33N5O6S/c39-30(40)20-26(25-9-4-13-34-21-25)35-31(41)24-11-12-28(27(19-24)36-33(43)44-22-23-7-2-1-3-8-23)37-14-6-15-38(17-16-37)32(42)29-10-5-18-45-29/h1-5,7-13,18-19,21,26H,6,14-17,20,22H2,(H,35,41)(H,36,43)(H,39,40)