2-[(2-azanyl-4-carboxy-5,5-dimethyl-hexanoyl)-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridin-3-yl]carbonylamino]amino]-4-[1-oxidanyl-2,5-bis(oxidanylidene)pyrrolidin-1-ium-1-yl]pentanedioic acid

Systemtic Name: 2-[(2-azanyl-4-carboxy-5,5-dimethyl-hexanoyl)-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridin-3-yl]carbonylamino]amino]-4-[1-oxidanyl-2,5-bis(oxidanylidene)pyrrolidin-1-ium-1-yl]pentanedioic acid Openeye Name: 2-[(2-amino-4-carboxy-5,5-dimethyl-hexanoyl)-[[6-(2-tert-butoxycarbonylhydrazino)pyridine-3-carbonyl]amino]amino]-4-(1-hydroxy-2,5-dioxo-pyrrolidin-1-ium-1-yl)pentanedioic acid CAS Name: 2-[(2-amino-4-carboxy-5,5-dimethyl-1-oxohexyl)-[[[6-[[(2-methylpropan-2-yl)oxy-oxomethyl]hydrazo]-3-pyridinyl]-oxomethyl]amino]amino]-4-(1-hydroxy-2,5-dioxo-1-pyrrolidin-1-iumyl)pentanedioic acid IUPAC Name: 2-[(2-amino-4-carboxy-5,5-dimethylhexanoyl)-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]-4-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pentanedioic acid Traditional Name: 2-[(2-amino-4-carboxy-5,5-dimethyl-hexanoyl)-[[6-(N'-tert-butoxycarbonylhydrazino)nicotinoyl]amino]amino]-4-(1-hydroxy-2,5-diketo-pyrrolidin-1-ium-1-yl)glutaric acid Formula: C29H42N7O13+ MolecularWeight: 696.68288

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(CC(C(=O)N(C(CC(C(=O)O)[N+]1(C(=O)CCC1=O)O)C(=O)O)NC(=O)C2=CN=C(C=C2)NNC(=O)OC(C)(C)C)N)C(=O)O

Isomeric SMILES

CC(C)(C)C(CC(C(=O)N(C(CC(C(=O)O)[N+]1(C(=O)CCC1=O)O)C(=O)O)NC(=O)C2=CN=C(C=C2)NNC(=O)OC(C)(C)C)N)C(=O)O

InChI

InChI=1S/C29H41N7O13/c1-28(2,3)15(24(41)42)11-16(30)23(40)35(17(25(43)44)12-18(26(45)46)36(48)20(37)9-10-21(36)38)34-22(39)14-7-8-19(31-13-14)32-33-27(47)49-29(4,5)6/h7-8,13,15-18,48H,9-12,30H2,1-6H3,(H5-,31,32,33,34,39,41,42,43,44,45,46,47)/p+1