2-[(2-aminophenyl)carbonyl-[4-[[4-[[4-[[4-[(4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl)amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-2-[3-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]propyl]pentanedioic acid

Systemtic Name: 2-[(2-aminophenyl)carbonyl-[4-[[4-[[4-[[4-[(4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl)amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-2-[3-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]propyl]pentanedioic acid Openeye Name: 2-[(2-aminobenzoyl)-[4-[[4-[[4-[[4-[(4-amino-5-hydroxy-5-oxo-pentanoyl)amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-2-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propyl]pentanedioic acid CAS Name: 2-[[4-[[4-[[4-[[4-[(4-amino-5-hydroxy-1,5-dioxopentyl)amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]-[(2-aminophenyl)-oxomethyl]amino]-2-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propyl]pentanedioic acid IUPAC Name: 2-[(2-aminobenzoyl)-[4-[[4-[[4-[[4-[(4-amino-5-hydroxy-5-oxopentanoyl)amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-2-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propyl]pentanedioic acid Traditional Name: 2-[[4-[[4-[[4-[[4-[(4-amino-5-hydroxy-5-keto-pentanoyl)amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]-anthraniloyl-amino]-2-[3-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)propyl]glutaric acid Formula: C44H59N11O21 MolecularWeight: 1078.00036

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)N(C(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)N)C(CCCC2=C(NC(=NC2=O)N)N)(CCC(=O)O)C(=O)O)N

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)N(C(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)N)C(CCCC2=C(NC(=NC2=O)N)N)(CCC(=O)O)C(=O)O)N

InChI

InChI=1S/C44H59N11O21/c45-22-6-2-1-4-20(22)36(64)55(44(42(75)76,19-17-33(61)62)18-3-5-21-34(47)53-43(48)54-35(21)63)32(60)16-11-27(41(73)74)52-31(59)15-10-26(40(71)72)51-30(58)14-9-25(39(69)70)50-29(57)13-8-24(38(67)68)49-28(56)12-7-23(46)37(65)66/h1-2,4,6,23-27H,3,5,7-19,45-46H2,(H,49,56)(H,50,57)(H,51,58)(H,52,59)(H,61,62)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H5,47,48,53,54,63)