3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanylidene-1-(2-sulfanylethylamino)pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfo-benzoic acid

Systemtic Name: 3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanylidene-1-(2-sulfanylethylamino)pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfo-benzoic acid Openeye Name: 3-[[(1S)-2-[[(1S)-4-hydroxy-1-[[(1S)-4-hydroxy-1-[[(1S)-2-methyl-1-(2-sulfanylethylcarbamoyl)butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]amino]-2-oxo-1-[(4-phosphonooxyphenyl)methyl]ethyl]carbamoyl]-5-sulfo-benzoic acid CAS Name: 3-[[[(2S)-1-[[(2S)-5-hydroxy-1-[[(2S)-5-hydroxy-1-[[(2S)-1-(2-mercaptoethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-oxomethyl]-5-sulfobenzoic acid IUPAC Name: 3-[[(2S)-1-[[(2S)-5-hydroxy-1-[[(2S)-5-hydroxy-1-[[(2S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid Traditional Name: 3-[[(1S)-2-[[(1S)-4-hydroxy-1-[[(1S)-4-hydroxy-4-keto-1-[[(1S)-1-(2-mercaptoethylcarbamoyl)-2-methyl-butyl]carbamoyl]butyl]carbamoyl]-4-keto-butyl]amino]-2-keto-1-(4-phosphonooxybenzyl)ethyl]carbamoyl]-5-sulfo-benzoic acid Formula: C35H46N5O18PS2 MolecularWeight: 919.866201

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCCS)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)C2=CC(=CC(=C2)S(=O)(=O)O)C(=O)O

Isomeric SMILES

CCC(C)[C@@H](C(=O)NCCS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)C2=CC(=CC(=C2)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C35H46N5O18PS2/c1-3-18(2)29(34(49)36-12-13-60)40-32(47)25(9-11-28(43)44)37-31(46)24(8-10-27(41)42)38-33(48)26(14-19-4-6-22(7-5-19)58-59(52,53)54)39-30(45)20-15-21(35(50)51)17-23(16-20)61(55,56)57/h4-7,15-18,24-26,29,60H,3,8-14H2,1-2H3,(H,36,49)(H,37,46)(H,38,48)(H,39,45)(H,40,47)(H,41,42)(H,43,44)(H,50,51)(H2,52,53,54)(H,55,56,57)/t18?,24-,25-,26-,29-/m0/s1