1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide

C32H44N6O2S2 — CID 11490412

IUPAC1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(N)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(N)c3SCCN)c2)c1
InChIInChI=1S/C32H44N6O2S2/c1-31(2,3)21-15-23(35)27(41-12-10-33)25(17-21)37-29(39)19-8-7-9-20(14-19)30(40)38-26-18-22(32(4,5)6)16-24(36)28(26)42-13-11-34/h7-9,14-18H,10-13,33-36H2,1-6H3,(H,37,39)(H,38,40)
InChIKeyVFGYWMSTYSWJGS-UHFFFAOYSA-N
MW608.88 g/mol
LogP6.05
Rot. Bonds10

About 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (PubChem CID 11490412) has the molecular formula C32H44N6O2S2 and a molecular weight of 608.88 g/mol. Its IUPAC name is 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
PubChem CID11490412
Molecular FormulaC32H44N6O2S2
Molecular Weight608.88 g/mol
Exact Mass608.30
IUPAC Name1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(N)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(N)c3SCCN)c2)c1
InChIInChI=1S/C32H44N6O2S2/c1-31(2,3)21-15-23(35)27(41-12-10-33)25(17-21)37-29(39)19-8-7-9-20(14-19)30(40)38-26-18-22(32(4,5)6)16-24(36)28(26)42-13-11-34/h7-9,14-18H,10-13,33-36H2,1-6H3,(H,37,39)(H,38,40)
InChIKeyVFGYWMSTYSWJGS-UHFFFAOYSA-N
XLogP6.05
TPSA162.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.88
LogP ≤ 56.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (CID 11490412) is 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(N)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(N)c3SCCN)c2)c1.
What is the InChIKey of 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The InChIKey is VFGYWMSTYSWJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O2S2/c1-31(2,3)21-15-23(35)27(41-12-10-33)25(17-21)37-29(39)19-8-7-9-20(14-19)30(40)38-26-18-22(32(4,5)6)16-24(36)28(26)42-13-11-34/h7-9,14-18H,10-13,33-36H2,1-6H3,(H,37,39)(H,38,40).
What are the key properties of 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 608.88 g/mol, XLogP of 6.05, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11490412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).