4,6-bis(2-azanylethoxy)-N1,N3-bis[2-(2-azanylethylsulfanyl)-3-[5-[bis(azanyl)methylideneamino]pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

Systemtic Name: 4,6-bis(2-azanylethoxy)-N1,N3-bis[2-(2-azanylethylsulfanyl)-3-[5-[bis(azanyl)methylideneamino]pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide Openeye Name: 4,6-bis(2-aminoethoxy)-N1,N3-bis[2-(2-aminoethylsulfanyl)-3-(5-guanidinopentanoylamino)-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide CAS Name: 4,6-bis(2-aminoethoxy)-N1,N3-bis[2-(2-aminoethylthio)-3-[[5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide IUPAC Name: 4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide Traditional Name: 4,6-bis(2-aminoethoxy)-N,N'-bis[2-(2-aminoethylthio)-3-(5-guanidinopentanoylamino)-5-(trifluoromethyl)phenyl]isophthalamide Formula: C42H58F6N14O6S2 MolecularWeight: 1033.120539

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C(=C1NC(=O)C2=CC(=C(C=C2OCCN)OCCN)C(=O)NC3=C(C(=CC(=C3)C(F)(F)F)NC(=O)CCCCN=C(N)N)SCCN)SCCN)NC(=O)CCCCN=C(N)N)C(F)(F)F

Isomeric SMILES

C1=C(C=C(C(=C1NC(=O)C2=CC(=C(C=C2OCCN)OCCN)C(=O)NC3=C(C(=CC(=C3)C(F)(F)F)NC(=O)CCCCN=C(N)N)SCCN)SCCN)NC(=O)CCCCN=C(N)N)C(F)(F)F

InChI

InChI=1S/C42H58F6N14O6S2/c43-41(44,45)23-17-27(59-33(63)5-1-3-11-57-39(53)54)35(69-15-9-51)29(19-23)61-37(65)25-21-26(32(68-14-8-50)22-31(25)67-13-7-49)38(66)62-30-20-24(42(46,47)48)18-28(36(30)70-16-10-52)60-34(64)6-2-4-12-58-40(55)56/h17-22H,1-16,49-52H2,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,53,54,57)(H4,55,56,58)