2-[[4-[2-[2-[2-acetamido-4,5,6-tris(oxidanyl)-1-oxidanylidene-hexan-3-yl]oxypropanoylamino]propanoylamino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6-azanyl-heptanedioic acid

Systemtic Name: 2-[[4-[2-[2-[2-acetamido-4,5,6-tris(oxidanyl)-1-oxidanylidene-hexan-3-yl]oxypropanoylamino]propanoylamino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6-azanyl-heptanedioic acid Openeye Name: 2-[[4-[2-[2-[1-(1-acetamido-2-oxo-ethyl)-2,3,4-trihydroxy-butoxy]propanoylamino]propanoylamino]-5-amino-5-oxo-pentanoyl]amino]-6-amino-heptanedioic acid CAS Name: 2-[[4-[[2-[[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]-6-aminoheptanedioic acid IUPAC Name: 2-[[4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-aminoheptanedioic acid Traditional Name: 2-[[4-[2-[2-[1-(1-acetamido-2-keto-ethyl)-2,3,4-trihydroxy-butoxy]propanoylamino]propanoylamino]-5-amino-5-keto-pentanoyl]amino]-6-amino-pimelic acid Formula: C26H44N6O14 MolecularWeight: 664.65936

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)N)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)O

Isomeric SMILES

CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)N)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)O

InChI

InChI=1S/C26H44N6O14/c1-11(29-24(41)12(2)46-21(20(38)18(36)10-34)17(9-33)30-13(3)35)23(40)32-15(22(28)39)7-8-19(37)31-16(26(44)45)6-4-5-14(27)25(42)43/h9,11-12,14-18,20-21,34,36,38H,4-8,10,27H2,1-3H3,(H2,28,39)(H,29,41)(H,30,35)(H,31,37)(H,32,40)(H,42,43)(H,44,45)