(2S)-2-azanyl-5-[[(2R)-3-[2,5-bis(chloranyl)-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]sulfanyl-1-(carboxymethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-2-azanyl-5-[[(2R)-3-[2,5-bis(chloranyl)-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]sulfanyl-1-(carboxymethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(2,5-dichloro-3,6-dioxo-cyclohexa-1,4-dien-1-yl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2,5-dichloro-3,6-dioxo-1-cyclohexa-1,4-dienyl)thio]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[(2,5-dichloro-3,6-diketo-cyclohexa-1,4-dien-1-yl)thio]methyl]-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C16H17Cl2N3O8S MolecularWeight: 482.29248

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C(=O)C(=C(C1=O)Cl)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Cl

Isomeric SMILES

C1=C(C(=O)C(=C(C1=O)Cl)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)Cl

InChI

InChI=1S/C16H17Cl2N3O8S/c17-6-3-9(22)12(18)14(13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)/t7-,8-/m0/s1