tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate

C35H58N6O6S — CID 66816200

About tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate

tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate (PubChem CID 66816200) has the molecular formula C35H58N6O6S and a molecular weight of 690.95 g/mol. Its IUPAC name is tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate
• PubChem CID: 66816200
• Molecular Formula: C35H58N6O6S
• Molecular Weight: 690.95 g/mol
• Exact Mass: 690.41
• IUPAC Name: tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCCCCNC(=O)OC(C)(C)C)NC2=O
• InChI: InChI=1S/C35H58N6O6S/c1-26-24-28(40(6)32(36)43)25-27(2)29(26)17-23-48(45,46)41-21-18-35(19-22-41)31(42)38-30(39-35)16-14-12-10-8-7-9-11-13-15-20-37-33(44)47-34(3,4)5/h24-25H,7-23H2,1-6H3,(H2,36,43)(H,37,44)(H,38,39,42)
• InChIKey: CEOICSLRHKIOIR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 163.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.95
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate?

The IUPAC name of tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate (CID 66816200) is tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate.

What is the SMILES notation for tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate?

The canonical SMILES for tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate is Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCCCCCNC(=O)OC(C)(C)C)NC2=O.

What is the InChIKey of tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate?

The InChIKey is CEOICSLRHKIOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N6O6S/c1-26-24-28(40(6)32(36)43)25-27(2)29(26)17-23-48(45,46)41-21-18-35(19-22-41)31(42)38-30(39-35)16-14-12-10-8-7-9-11-13-15-20-37-33(44)47-34(3,4)5/h24-25H,7-23H2,1-6H3,(H2,36,43)(H,37,44)(H,38,39,42).

What are the key properties of tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate?

tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate has a molecular weight of 690.95 g/mol, XLogP of 5.48, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[11-[8-[2-[4-[carbamoyl(methyl)amino]-2,6-dimethylphenyl]ethylsulfonyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]undecyl]carbamate is sourced from PubChem (CID 66816200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).