(2S)-2-amino-N-[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 66815979

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

(2S)-2-amino-N-[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 66815979) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is (2S)-2-amino-N-[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: (2S)-2-amino-N-[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: 66815979
• Molecular Formula: C28H41N5O4S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.29
• IUPAC Name: (2S)-2-amino-N-[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(NC(=O)[C@@H](N)C(C)C)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
• InChI: InChI=1S/C28H41N5O4S/c1-18(2)24(29)26(34)30-22-16-19(3)23(20(4)17-22)10-15-38(36,37)33-13-11-28(12-14-33)27(35)31-25(32-28)21-8-6-5-7-9-21/h10,15-18,21,24H,5-9,11-14,29H2,1-4H3,(H,30,34)(H,31,32,35)/t24-/m0/s1
• InChIKey: CMQQQMPODHOLRP-DEOSSOPVSA-N
• XLogP: 3.47
• TPSA: 133.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[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 (2S)-2-amino-N-[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 66815979) is (2S)-2-amino-N-[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 (2S)-2-amino-N-[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 (2S)-2-amino-N-[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(NC(=O)[C@@H](N)C(C)C)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.

What is the InChIKey of (2S)-2-amino-N-[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 CMQQQMPODHOLRP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-18(2)24(29)26(34)30-22-16-19(3)23(20(4)17-22)10-15-38(36,37)33-13-11-28(12-14-33)27(35)31-25(32-28)21-8-6-5-7-9-21/h10,15-18,21,24H,5-9,11-14,29H2,1-4H3,(H,30,34)(H,31,32,35)/t24-/m0/s1.

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

(2S)-2-amino-N-[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 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[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 66815979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).