2-[[(4-methyl-2-sulfanyl-pentanoyl)amino]-(3-phenylpropanoyl)amino]-3-(6-thiophen-2-ylpyridin-3-yl)propanoic acid

Systemtic Name: 2-[[(4-methyl-2-sulfanyl-pentanoyl)amino]-(3-phenylpropanoyl)amino]-3-(6-thiophen-2-ylpyridin-3-yl)propanoic acid Openeye Name: 2-[[(4-methyl-2-sulfanyl-pentanoyl)amino]-(3-phenylpropanoyl)amino]-3-[6-(2-thienyl)-3-pyridyl]propanoic acid CAS Name: 2-[[(2-mercapto-4-methyl-1-oxopentyl)amino]-(1-oxo-3-phenylpropyl)amino]-3-(6-thiophen-2-yl-3-pyridinyl)propanoic acid IUPAC Name: 2-[[(4-methyl-2-sulfanylpentanoyl)amino]-(3-phenylpropanoyl)amino]-3-(6-thiophen-2-ylpyridin-3-yl)propanoic acid Traditional Name: 2-[hydrocinnamoyl-[(2-mercapto-4-methyl-pentanoyl)amino]amino]-3-[6-(2-thienyl)-3-pyridyl]propionic acid Formula: C27H31N3O4S2 MolecularWeight: 525.68274

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NN(C(CC1=CN=C(C=C1)C2=CC=CS2)C(=O)O)C(=O)CCC3=CC=CC=C3)S

Isomeric SMILES

CC(C)CC(C(=O)NN(C(CC1=CN=C(C=C1)C2=CC=CS2)C(=O)O)C(=O)CCC3=CC=CC=C3)S

InChI

InChI=1S/C27H31N3O4S2/c1-18(2)15-23(35)26(32)29-30(25(31)13-11-19-7-4-3-5-8-19)22(27(33)34)16-20-10-12-21(28-17-20)24-9-6-14-36-24/h3-10,12,14,17-18,22-23,35H,11,13,15-16H2,1-2H3,(H,29,32)(H,33,34)