4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide

C23H41N3O4S — CID 71040531

IUPAC4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)N(C(=O)C1=CCC(C)(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)C=C1)C(C)C
InChIInChI=1S/C23H41N3O4S/c1-17(2)26(18(3)4)21(28)19-12-14-23(8,15-13-19)25-20(27)11-9-10-16-24-31(29,30)22(5,6)7/h12-14,17-18,24H,9-11,15-16H2,1-8H3,(H,25,27)
InChIKeyZYZSRCUSCXLEKN-UHFFFAOYSA-N
MW455.67 g/mol
LogP3.28
Rot. Bonds10

About 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide

4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 71040531) has the molecular formula C23H41N3O4S and a molecular weight of 455.67 g/mol. Its IUPAC name is 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID71040531
Molecular FormulaC23H41N3O4S
Molecular Weight455.67 g/mol
Exact Mass455.28
IUPAC Name4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)N(C(=O)C1=CCC(C)(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)C=C1)C(C)C
InChIInChI=1S/C23H41N3O4S/c1-17(2)26(18(3)4)21(28)19-12-14-23(8,15-13-19)25-20(27)11-9-10-16-24-31(29,30)22(5,6)7/h12-14,17-18,24H,9-11,15-16H2,1-8H3,(H,25,27)
InChIKeyZYZSRCUSCXLEKN-UHFFFAOYSA-N
XLogP3.28
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide (CID 71040531) is 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide is CC(C)N(C(=O)C1=CCC(C)(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)C=C1)C(C)C.
What is the InChIKey of 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is ZYZSRCUSCXLEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O4S/c1-17(2)26(18(3)4)21(28)19-12-14-23(8,15-13-19)25-20(27)11-9-10-16-24-31(29,30)22(5,6)7/h12-14,17-18,24H,9-11,15-16H2,1-8H3,(H,25,27).
What are the key properties of 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide?
4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 455.67 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 71040531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).