5-[2-[[2-[[6-azanyl-2-[[6-azanyl-2-[[2-[[5-azanyl-2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]hexanoylamino]-2-(hydroxymethyl)-4-oxidanylidene-heptanedioic acid

Systemtic Name: 5-[2-[[2-[[6-azanyl-2-[[6-azanyl-2-[[2-[[5-azanyl-2-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]hexanoylamino]-2-(hydroxymethyl)-4-oxidanylidene-heptanedioic acid Openeye Name: 5-[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanyl-butanoyl)amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]hexanoylamino]-2-(hydroxymethyl)-4-oxo-heptanedioic acid CAS Name: 5-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[5-amino-2-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-2-(hydroxymethyl)-4-oxoheptanedioic acid IUPAC Name: 5-[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]hexanoylamino]-2-(hydroxymethyl)-4-oxoheptanedioic acid Traditional Name: 5-[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[5-amino-2-[[2-amino-4-(methylthio)butanoyl]amino]-5-keto-pentanoyl]amino]-4-(methylthio)butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]hexanoylamino]-4-keto-2-methylol-pimelic acid Formula: C46H83N11O14S2 MolecularWeight: 1078.34652

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC(=O)O)C(=O)CC(CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N

Isomeric SMILES

CCCCC(C(=O)NC(CC(=O)O)C(=O)CC(CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N

InChI

InChI=1S/C46H83N11O14S2/c1-6-7-12-29(41(65)56-34(24-37(61)62)35(59)23-27(25-58)46(70)71)55-45(69)38(26(2)3)57-44(68)31(14-9-11-20-48)53-40(64)30(13-8-10-19-47)52-43(67)33(18-22-73-5)54-42(66)32(15-16-36(50)60)51-39(63)28(49)17-21-72-4/h26-34,38,58H,6-25,47-49H2,1-5H3,(H2,50,60)(H,51,63)(H,52,67)(H,53,64)(H,54,66)(H,55,69)(H,56,65)(H,57,68)(H,61,62)(H,70,71)