(2S)-2-acetamido-5-[[(2R)-1-(carboxymethylamino)-3-[3-(6-isothiocyanatohexyl)phenyl]sulfanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-2-acetamido-5-[[(2R)-1-(carboxymethylamino)-3-[3-(6-isothiocyanatohexyl)phenyl]sulfanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-2-acetamido-5-[[(1R)-2-(carboxymethylamino)-1-[[3-(6-isothiocyanatohexyl)phenyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-2-acetamido-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(6-isothiocyanatohexyl)phenyl]thio]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-2-acetamido-5-[[(2R)-1-(carboxymethylamino)-3-[3-(6-isothiocyanatohexyl)phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (2S)-2-acetamido-5-[[(1R)-2-(carboxymethylamino)-1-[[[3-(6-isothiocyanatohexyl)phenyl]thio]methyl]-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C25H34N4O7S2 MolecularWeight: 566.69006

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CCC(=O)NC(CSC1=CC=CC(=C1)CCCCCCN=C=S)C(=O)NCC(=O)O)C(=O)O

Isomeric SMILES

CC(=O)N[C@@H](CCC(=O)N[C@@H](CSC1=CC=CC(=C1)CCCCCCN=C=S)C(=O)NCC(=O)O)C(=O)O

InChI

InChI=1S/C25H34N4O7S2/c1-17(30)28-20(25(35)36)10-11-22(31)29-21(24(34)27-14-23(32)33)15-38-19-9-6-8-18(13-19)7-4-2-3-5-12-26-16-37/h6,8-9,13,20-21H,2-5,7,10-12,14-15H2,1H3,(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H,35,36)/t20-,21-/m0/s1