4-[[2-[(2-azanyl-3-phenyl-propanoyl)amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-5-[(1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]pentanoic acid

Systemtic Name: 4-[[2-[(2-azanyl-3-phenyl-propanoyl)amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-5-[(1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]pentanoic acid Openeye Name: 4-[[2-[(2-amino-3-phenyl-propanoyl)amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-[[2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid CAS Name: 4-[[2-[(2-amino-1-oxo-3-phenylpropyl)amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-[(1-hydroxy-3-mercapto-1-oxopropan-2-yl)amino]-5-oxopentanoic acid IUPAC Name: 4-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-hydroxy-4-oxobutanoyl]amino]-5-[(1-hydroxy-1-oxo-3-sulfanylpropan-2-yl)amino]-5-oxopentanoic acid Traditional Name: 5-[[2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-4-[[4-hydroxy-4-keto-2-(phenylalanylamino)butanoyl]amino]-5-keto-valeric acid Formula: C21H28N4O9S MolecularWeight: 512.53342

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O)N

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O)N

InChI

InChI=1S/C21H28N4O9S/c22-12(8-11-4-2-1-3-5-11)18(30)24-14(9-17(28)29)20(32)23-13(6-7-16(26)27)19(31)25-15(10-35)21(33)34/h1-5,12-15,35H,6-10,22H2,(H,23,32)(H,24,30)(H,25,31)(H,26,27)(H,28,29)(H,33,34)