2-[(2-azanyl-3-methyl-pentanoyl)-(4-sulfanylisoquinolin-3-yl)carbonyl-amino]-2-pyrrolidin-2-yl-propanoic acid

Systemtic Name: 2-[(2-azanyl-3-methyl-pentanoyl)-(4-sulfanylisoquinolin-3-yl)carbonyl-amino]-2-pyrrolidin-2-yl-propanoic acid Openeye Name: 2-[(2-amino-3-methyl-pentanoyl)-(4-sulfanylisoquinoline-3-carbonyl)amino]-2-pyrrolidin-2-yl-propanoic acid CAS Name: 2-[(2-amino-3-methyl-1-oxopentyl)-[(4-mercapto-3-isoquinolinyl)-oxomethyl]amino]-2-(2-pyrrolidinyl)propanoic acid IUPAC Name: 2-[(2-amino-3-methylpentanoyl)-(4-sulfanylisoquinoline-3-carbonyl)amino]-2-pyrrolidin-2-ylpropanoic acid Traditional Name: 2-[(2-amino-3-methyl-pentanoyl)-(4-mercaptoisoquinoline-3-carbonyl)amino]-2-pyrrolidin-2-yl-propionic acid Formula: C23H30N4O4S MolecularWeight: 458.5737

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N(C(=O)C1=C(C2=CC=CC=C2C=N1)S)C(C)(C3CCCN3)C(=O)O)N

Isomeric SMILES

CCC(C)C(C(=O)N(C(=O)C1=C(C2=CC=CC=C2C=N1)S)C(C)(C3CCCN3)C(=O)O)N

InChI

InChI=1S/C23H30N4O4S/c1-4-13(2)17(24)20(28)27(23(3,22(30)31)16-10-7-11-25-16)21(29)18-19(32)15-9-6-5-8-14(15)12-26-18/h5-6,8-9,12-13,16-17,25,32H,4,7,10-11,24H2,1-3H3,(H,30,31)