(2S)-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-1-[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-pyrrolidin-1-ium-2-yl]carbonylamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]pentanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-1-[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-pyrrolidin-1-ium-2-yl]carbonylamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-5-hydroxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-5-hydroxy-5-oxo-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-5-hydroxy-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[[(2S)-1-[(2S)-5-hydroxy-1,5-dioxo-2-[[oxo-[(2S)-2-pyrrolidin-1-iumyl]methyl]amino]pentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-5-hydroxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-5-hydroxy-5-oxo-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-5-hydroxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-5-hydroxy-5-keto-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]prolyl]amino]butanoyl]amino]propanoyl]prolyl]prolyl]amino]-5-keto-pentanoyl]amino]glutaric acid Formula: C42H64N9O17+ MolecularWeight: 967.00766

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C3CCCN3C(=O)C(CCC(=O)O)NC(=O)C4CCC[NH2+]4)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCC[NH2+]4)O

InChI

InChI=1S/C42H63N9O17/c1-21(44-38(63)33(22(2)52)48-37(62)28-9-4-18-49(28)40(65)25(12-15-31(55)56)46-34(59)23-7-3-17-43-23)39(64)51-20-6-10-29(51)41(66)50-19-5-8-27(50)36(61)45-24(11-14-30(53)54)35(60)47-26(42(67)68)13-16-32(57)58/h21-29,33,43,52H,3-20H2,1-2H3,(H,44,63)(H,45,61)(H,46,59)(H,47,60)(H,48,62)(H,53,54)(H,55,56)(H,57,58)(H,67,68)/p+1/t21-,22+,23-,24-,25-,26-,27-,28-,29-,33-/m0/s1