N1,N3-bis[2-(2-azanylethylsulfanyl)-3-(5-azanylpentanoylamino)-5-tert-butyl-phenyl]benzene-1,3-dicarboxamide

Systemtic Name: N1,N3-bis[2-(2-azanylethylsulfanyl)-3-(5-azanylpentanoylamino)-5-tert-butyl-phenyl]benzene-1,3-dicarboxamide Openeye Name: N1,N3-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butyl-phenyl]benzene-1,3-dicarboxamide CAS Name: N1,N3-bis[2-(2-aminoethylthio)-3-[(5-amino-1-oxopentyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide IUPAC Name: 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide Traditional Name: N,N'-bis[2-(2-aminoethylthio)-3-(5-aminopentanoylamino)-5-tert-butyl-phenyl]isophthalamide Formula: C42H62N8O4S2 MolecularWeight: 807.12288

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)NC(=O)CCCCN)SCCN)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C(=CC(=C3)C(C)(C)C)NC(=O)CCCCN)SCCN

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)NC(=O)CCCCN)SCCN)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(C(=CC(=C3)C(C)(C)C)NC(=O)CCCCN)SCCN

InChI

InChI=1S/C42H62N8O4S2/c1-41(2,3)29-23-31(47-35(51)14-7-9-16-43)37(55-20-18-45)33(25-29)49-39(53)27-12-11-13-28(22-27)40(54)50-34-26-30(42(4,5)6)24-32(38(34)56-21-19-46)48-36(52)15-8-10-17-44/h11-13,22-26H,7-10,14-21,43-46H2,1-6H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)