5-[[1-[[5-azanyl-1-[[3-methyl-1-[[1-[[2-[[1-[(3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: 5-[[1-[[5-azanyl-1-[[3-methyl-1-[[1-[[2-[[1-[(3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-5-oxidanylidene-pentanoic acid Openeye Name: 5-[[1-[[4-amino-1-[[1-[[2-[[2-[[1-benzyl-2-[(1-carboxy-2-methyl-propyl)amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[(2-amino-4-methylsulfanyl-butanoyl)amino]-5-oxo-pentanoic acid CAS Name: 5-[[1-[[5-amino-1-[[1-[[3-hydroxy-1-[[2-[[1-[(1-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-5-oxopentanoic acid IUPAC Name: 5-[[1-[[5-amino-1-[[1-[[3-hydroxy-1-[[2-[[1-[(1-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoic acid Traditional Name: 5-[[1-[[4-amino-1-[[1-[[2-[[2-[[1-benzyl-2-[(1-carboxy-2-methyl-propyl)amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[[2-amino-4-(methylthio)butanoyl]amino]-5-keto-valeric acid Formula: C45H72N10O14S MolecularWeight: 1009.17678

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C45H72N10O14S/c1-23(2)19-30(52-40(63)29(14-16-35(59)60)50-38(61)27(46)17-18-70-7)42(65)51-28(13-15-33(47)57)41(64)54-36(24(3)4)44(67)53-32(22-56)39(62)48-21-34(58)49-31(20-26-11-9-8-10-12-26)43(66)55-37(25(5)6)45(68)69/h8-12,23-25,27-32,36-37,56H,13-22,46H2,1-7H3,(H2,47,57)(H,48,62)(H,49,58)(H,50,61)(H,51,65)(H,52,63)(H,53,67)(H,54,64)(H,55,66)(H,59,60)(H,68,69)