N4,N6-bis[2-[2-[bis(azanyl)methylideneamino]ethylsulfanyl]-3-[5-[bis(azanyl)methylideneamino]pentanoylamino]-5-tert-butyl-phenyl]pyrimidine-4,6-dicarboxamide

Systemtic Name: N4,N6-bis[2-[2-[bis(azanyl)methylideneamino]ethylsulfanyl]-3-[5-[bis(azanyl)methylideneamino]pentanoylamino]-5-tert-butyl-phenyl]pyrimidine-4,6-dicarboxamide Openeye Name: N4,N6-bis[5-tert-butyl-2-(2-guanidinoethylsulfanyl)-3-(5-guanidinopentanoylamino)phenyl]pyrimidine-4,6-dicarboxamide CAS Name: N4,N6-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylthio]-3-[[5-(diaminomethylideneamino)-1-oxopentyl]amino]phenyl]pyrimidine-4,6-dicarboxamide IUPAC Name: 4-N,6-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide Traditional Name: N,N'-bis[5-tert-butyl-2-(2-guanidinoethylthio)-3-(5-guanidinopentanoylamino)phenyl]pyrimidine-4,6-dicarboxamide Formula: C44H68N18O4S2 MolecularWeight: 977.25892

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)NC(=O)CCCCN=C(N)N)SCCN=C(N)N)NC(=O)C2=CC(=NC=N2)C(=O)NC3=C(C(=CC(=C3)C(C)(C)C)NC(=O)CCCCN=C(N)N)SCCN=C(N)N

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)NC(=O)CCCCN=C(N)N)SCCN=C(N)N)NC(=O)C2=CC(=NC=N2)C(=O)NC3=C(C(=CC(=C3)C(C)(C)C)NC(=O)CCCCN=C(N)N)SCCN=C(N)N

InChI

InChI=1S/C44H68N18O4S2/c1-43(2,3)25-19-27(59-33(63)11-7-9-13-53-39(45)46)35(67-17-15-55-41(49)50)29(21-25)61-37(65)31-23-32(58-24-57-31)38(66)62-30-22-26(44(4,5)6)20-28(36(30)68-18-16-56-42(51)52)60-34(64)12-8-10-14-54-40(47)48/h19-24H,7-18H2,1-6H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,45,46,53)(H4,47,48,54)(H4,49,50,55)(H4,51,52,56)