2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide

C28H41N5O4S — CID 173481478

About 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide

2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide (PubChem CID 173481478) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide
• PubChem CID: 173481478
• Molecular Formula: C28H41N5O4S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.29
• IUPAC Name: 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide
• SMILES: Cc1cc(CC(C)C(N)C(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
• InChI: InChI=1S/C28H41N5O4S/c1-18-15-21(17-20(3)24(29)25(30)34)16-19(2)23(18)9-14-38(36,37)33-12-10-28(11-13-33)27(35)31-26(32-28)22-7-5-4-6-8-22/h9,14-16,20,22,24H,4-8,10-13,17,29H2,1-3H3,(H2,30,34)(H,31,32,35)
• InChIKey: HIHWDNBCGPIMNN-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 147.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide?

The IUPAC name of 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide (CID 173481478) is 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide.

What is the SMILES notation for 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide?

The canonical SMILES for 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide is Cc1cc(CC(C)C(N)C(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.

What is the InChIKey of 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide?

The InChIKey is HIHWDNBCGPIMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-18-15-21(17-20(3)24(29)25(30)34)16-19(2)23(18)9-14-38(36,37)33-12-10-28(11-13-33)27(35)31-26(32-28)22-7-5-4-6-8-22/h9,14-16,20,22,24H,4-8,10-13,17,29H2,1-3H3,(H2,30,34)(H,31,32,35).

What are the key properties of 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide?

2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide has a molecular weight of 543.73 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-3,5-dimethylphenyl]-3-methylbutanamide is sourced from PubChem (CID 173481478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).