4-[[2-[[2-[[2-[2-[[6-azanyl-2-[2-[[2-[[2-(2-azanylpropanoylamino)-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[(3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: 4-[[2-[[2-[[2-[2-[[6-azanyl-2-[2-[[2-[[2-(2-azanylpropanoylamino)-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[(3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-5-oxidanylidene-pentanoic acid Openeye Name: 4-[[2-[[2-[[2-[2-[[6-amino-2-[2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxy-propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[(1-carboxy-2-methyl-propyl)amino]-5-oxo-pentanoic acid CAS Name: 4-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[(2-amino-1-oxopropyl)amino]-3-hydroxy-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-[(1-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid IUPAC Name: 4-[[2-[[2-[[2-[2-[[6-amino-2-[2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(1-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid Traditional Name: 4-[[2-[[2-[[2-[2-[[2-[2-[[2-[[2-(alanylamino)-3-hydroxy-propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]propanoylamino]-6-amino-hexanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[(1-carboxy-2-methyl-propyl)amino]-5-keto-valeric acid Formula: C49H76N12O21 MolecularWeight: 1169.19554

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C)N

Isomeric SMILES

CC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C)N

InChI

InChI=1S/C49H76N12O21/c1-21(2)37(49(81)82)60-43(75)29(14-15-34(65)66)55-48(80)38(25(6)63)61-46(78)32(19-36(69)70)57-45(77)30(17-26-10-12-27(64)13-11-26)56-41(73)24(5)52-42(74)28(9-7-8-16-50)54-40(72)23(4)53-44(76)31(18-35(67)68)58-47(79)33(20-62)59-39(71)22(3)51/h10-13,21-25,28-33,37-38,62-64H,7-9,14-20,50-51H2,1-6H3,(H,52,74)(H,53,76)(H,54,72)(H,55,80)(H,56,73)(H,57,77)(H,58,79)(H,59,71)(H,60,75)(H,61,78)(H,65,66)(H,67,68)(H,69,70)(H,81,82)