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

C42H62N8O4S2 — CID 11331833

IUPAC1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN)c3SCCN)c2)c1
InChIInChI=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)
InChIKeyJTSXZZYTKFZNKH-UHFFFAOYSA-N
MW807.14 g/mol
LogP7.02
Rot. Bonds20

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

1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (PubChem CID 11331833) has the molecular formula C42H62N8O4S2 and a molecular weight of 807.14 g/mol. Its IUPAC name is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
PubChem CID11331833
Molecular FormulaC42H62N8O4S2
Molecular Weight807.14 g/mol
Exact Mass806.43
IUPAC Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCCN)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN)c3SCCN)c2)c1
InChIInChI=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)
InChIKeyJTSXZZYTKFZNKH-UHFFFAOYSA-N
XLogP7.02
TPSA220.48 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.14
LogP ≤ 57.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (CID 11331833) is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(NC(=O)CCCCN)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN)c3SCCN)c2)c1.
What is the InChIKey of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The InChIKey is JTSXZZYTKFZNKH-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 807.14 g/mol, XLogP of 7.02, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11331833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).