S-[5-[5-(octanoylamino)-1-propanoyl-benzimidazol-2-yl]carbonylsulfanylpentyl] 6-(octanoylamino)-1-propanoyl-benzimidazole-2-carbothioate

Systemtic Name: S-[5-[5-(octanoylamino)-1-propanoyl-benzimidazol-2-yl]carbonylsulfanylpentyl] 6-(octanoylamino)-1-propanoyl-benzimidazole-2-carbothioate Openeye Name: S-[5-[5-(octanoylamino)-1-propanoyl-benzimidazole-2-carbonyl]sulfanylpentyl] 6-(octanoylamino)-1-propanoyl-benzimidazole-2-carbothioate CAS Name: 6-(1-oxooctylamino)-1-(1-oxopropyl)-2-benzimidazolecarbothioic acid S-[5-[[oxo-[5-(1-oxooctylamino)-1-(1-oxopropyl)-2-benzimidazolyl]methyl]thio]pentyl] ester IUPAC Name: S-[5-[5-(octanoylamino)-1-propanoylbenzimidazole-2-carbonyl]sulfanylpentyl] 6-(octanoylamino)-1-propanoylbenzimidazole-2-carbothioate Traditional Name: 6-(caprylylamino)-1-propionyl-benzimidazole-2-carbothioic acid S-[5-[[5-(caprylylamino)-1-propionyl-benzimidazole-2-carbonyl]thio]pentyl] ester Formula: C43H58N6O6S2 MolecularWeight: 819.08722

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NC1=CC2=C(C=C1)N(C(=N2)C(=O)SCCCCCSC(=O)C3=NC4=C(N3C(=O)CC)C=C(C=C4)NC(=O)CCCCCCC)C(=O)CC

Isomeric SMILES

CCCCCCCC(=O)NC1=CC2=C(C=C1)N(C(=N2)C(=O)SCCCCCSC(=O)C3=NC4=C(N3C(=O)CC)C=C(C=C4)NC(=O)CCCCCCC)C(=O)CC

InChI

InChI=1S/C43H58N6O6S2/c1-5-9-11-13-16-20-36(50)44-30-23-25-34-33(28-30)47-41(48(34)38(52)7-3)43(55)57-27-19-15-18-26-56-42(54)40-46-32-24-22-31(29-35(32)49(40)39(53)8-4)45-37(51)21-17-14-12-10-6-2/h22-25,28-29H,5-21,26-27H2,1-4H3,(H,44,50)(H,45,51)