1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide

C46H70N16O4S2 — CID 11787940

IUPAC1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1
InChIInChI=1S/C46H70N16O4S2/c1-45(2,3)29-23-31(59-35(63)14-7-9-16-55-41(47)48)37(67-20-18-57-43(51)52)33(25-29)61-39(65)27-12-11-13-28(22-27)40(66)62-34-26-30(46(4,5)6)24-32(38(34)68-21-19-58-44(53)54)60-36(64)15-8-10-17-56-42(49)50/h11-13,22-26H,7-10,14-21H2,1-6H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58)
InChIKeyPFUJTURNYCNNBS-UHFFFAOYSA-N
MW975.31 g/mol
LogP4.28
Rot. Bonds24

About 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (PubChem CID 11787940) has the molecular formula C46H70N16O4S2 and a molecular weight of 975.31 g/mol. Its IUPAC name is 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
PubChem CID11787940
Molecular FormulaC46H70N16O4S2
Molecular Weight975.31 g/mol
Exact Mass974.52
IUPAC Name1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1
InChIInChI=1S/C46H70N16O4S2/c1-45(2,3)29-23-31(59-35(63)14-7-9-16-55-41(47)48)37(67-20-18-57-43(51)52)33(25-29)61-39(65)27-12-11-13-28(22-27)40(66)62-34-26-30(46(4,5)6)24-32(38(34)68-21-19-58-44(53)54)60-36(64)15-8-10-17-56-42(49)50/h11-13,22-26H,7-10,14-21H2,1-6H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58)
InChIKeyPFUJTURNYCNNBS-UHFFFAOYSA-N
XLogP4.28
TPSA374.00 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.31
LogP ≤ 54.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (CID 11787940) is 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1.
What is the InChIKey of 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is PFUJTURNYCNNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70N16O4S2/c1-45(2,3)29-23-31(59-35(63)14-7-9-16-55-41(47)48)37(67-20-18-57-43(51)52)33(25-29)61-39(65)27-12-11-13-28(22-27)40(66)62-34-26-30(46(4,5)6)24-32(38(34)68-21-19-58-44(53)54)60-36(64)15-8-10-17-56-42(49)50/h11-13,22-26H,7-10,14-21H2,1-6H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58).
What are the key properties of 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 975.31 g/mol, XLogP of 4.28, 24 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11787940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).