2-[bis(carboxymethyl)amino]-6-[[4-[[3-(tert-butyldisulfanyl)-1-oxidanylidene-1-[6-[[4-(phenylcarbonyl)phenyl]carbonylamino]hexylamino]propan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]hexanoic acid

Systemtic Name: 2-[bis(carboxymethyl)amino]-6-[[4-[[3-(tert-butyldisulfanyl)-1-oxidanylidene-1-[6-[[4-(phenylcarbonyl)phenyl]carbonylamino]hexylamino]propan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]hexanoic acid Openeye Name: 6-[[4-[[2-[6-[(4-benzoylbenzoyl)amino]hexylamino]-1-[(tert-butyldisulfanyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid CAS Name: 6-[[4-[[1-[6-[[(4-benzoylphenyl)-oxomethyl]amino]hexylamino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid IUPAC Name: 6-[[4-[[1-[6-[(4-benzoylbenzoyl)amino]hexylamino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid Traditional Name: 6-[[4-[[2-[6-[(4-benzoylbenzoyl)amino]hexylamino]-1-[(tert-butyldisulfanyl)methyl]-2-keto-ethyl]amino]-4-keto-butanoyl]amino]-2-[bis(carboxymethyl)amino]hexanoic acid Formula: C41H57N5O11S2 MolecularWeight: 860.04818

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)SSCC(C(=O)NCCCCCCNC(=O)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)NC(=O)CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O

Isomeric SMILES

CC(C)(C)SSCC(C(=O)NCCCCCCNC(=O)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)NC(=O)CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C41H57N5O11S2/c1-41(2,3)59-58-27-31(45-34(48)21-20-33(47)42-22-12-9-15-32(40(56)57)46(25-35(49)50)26-36(51)52)39(55)44-24-11-5-4-10-23-43-38(54)30-18-16-29(17-19-30)37(53)28-13-7-6-8-14-28/h6-8,13-14,16-19,31-32H,4-5,9-12,15,20-27H2,1-3H3,(H,42,47)(H,43,54)(H,44,55)(H,45,48)(H,49,50)(H,51,52)(H,56,57)