N'-[1-[[10-(4-azanylbutyl)-4-[1,3-bis(oxidanyl)butan-2-ylcarbamoyl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-N-[5-[[4-[5-[[4-[5-[ethanoyl(oxidanidyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanidyl-amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanidyl-amino]pentyl]butanediamide

Systemtic Name: N'-[1-[[10-(4-azanylbutyl)-4-[1,3-bis(oxidanyl)butan-2-ylcarbamoyl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-N-[5-[[4-[5-[[4-[5-[ethanoyl(oxidanidyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanidyl-amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanidyl-amino]pentyl]butanediamide Openeye Name: N-[5-[[4-[5-[[4-[5-[acetyl(oxido)amino]pentylamino]-4-oxo-butanoyl]-oxido-amino]pentylamino]-4-oxo-butanoyl]-oxido-amino]pentyl]-N'-[2-[[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[[2-hydroxy-1-(hydroxymethyl)propyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-benzyl-2-oxo-ethyl]butanediamide CAS Name: N-[5-[[4-[5-[[4-[5-[acetyl(oxido)amino]pentylamino]-1,4-dioxobutyl]-oxidoamino]pentylamino]-1,4-dioxobutyl]-oxidoamino]pentyl]-N'-[1-[[10-(4-aminobutyl)-4-[(1,3-dihydroxybutan-2-ylamino)-oxomethyl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide IUPAC Name: N-[5-[[4-[5-[[4-[5-[acetyl(oxido)amino]pentylamino]-4-oxobutanoyl]-oxidoamino]pentylamino]-4-oxobutanoyl]-oxidoamino]pentyl]-N'-[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanediamide Traditional Name: N-[5-[[4-[5-[[4-[5-[acetyl(oxido)amino]pentylamino]-4-keto-butanoyl]-oxido-amino]pentylamino]-4-keto-butanoyl]-oxido-amino]pentyl]-N'-[2-[[10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-4-[(2-hydroxy-1-methylol-propyl)carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-benzyl-2-keto-ethyl]succinamide Formula: C78H113N16O20S2-3 MolecularWeight: 1658.95702

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)[O-])[O-])[O-])C(=O)NC(CO)C(C)O)O

Isomeric SMILES

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)[O-])[O-])[O-])C(=O)NC(CO)C(C)O)O

InChI

InChI=1S/C78H113N16O20S2/c1-50(96)62(47-95)88-77(110)64-49-116-115-48-63(76(109)86-60(44-54-25-11-5-12-26-54)74(107)87-61(45-55-46-83-57-28-14-13-27-56(55)57)75(108)85-58(29-15-16-36-79)72(105)91-71(51(2)97)78(111)90-64)89-73(106)59(43-53-23-9-4-10-24-53)84-68(102)31-30-65(99)80-37-18-7-21-41-93(113)70(104)35-33-67(101)82-39-19-8-22-42-94(114)69(103)34-32-66(100)81-38-17-6-20-40-92(112)52(3)98/h4-5,9-14,23-28,46,50-51,58-64,71,83,95-97H,6-8,15-22,29-45,47-49,79H2,1-3H3,(H,80,99)(H,81,100)(H,82,101)(H,84,102)(H,85,108)(H,86,109)(H,87,107)(H,88,110)(H,89,106)(H,90,111)(H,91,105)/q-3