3-[[3-[(4-tert-butylphenyl)carbonylamino]-4-(4-cyclopropylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-[(4-tert-butylphenyl)carbonylamino]-4-(4-cyclopropylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-[(4-tert-butylbenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-[[(4-tert-butylphenyl)-oxomethyl]amino]-4-[4-[cyclopropyl(oxo)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-[(4-tert-butylbenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-[(4-tert-butylbenzoyl)amino]-4-[4-(cyclopropanecarbonyl)piperazino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C33H38N4O5S MolecularWeight: 602.74362

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)N4CCN(CC4)C(=O)C5CC5

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)N4CCN(CC4)C(=O)C5CC5

InChI

InChI=1S/C33H38N4O5S/c1-33(2,3)24-11-8-21(9-12-24)30(40)34-25-19-23(31(41)35-26(20-29(38)39)28-5-4-18-43-28)10-13-27(25)36-14-16-37(17-15-36)32(42)22-6-7-22/h4-5,8-13,18-19,22,26H,6-7,14-17,20H2,1-3H3,(H,34,40)(H,35,41)(H,38,39)