cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide

C33H44N4O7S — CID 160505599

About cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide

cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide (PubChem CID 160505599) has the molecular formula C33H44N4O7S and a molecular weight of 640.80 g/mol. Its IUPAC name is cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide.

Molecular Properties

• Compound Name: cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide
• PubChem CID: 160505599
• Molecular Formula: C33H44N4O7S
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.29
• IUPAC Name: cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide
• SMILES: CC(C)(C)C(=O)N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1ccccc1.O=C(O)C1CC1
• InChI: InChI=1S/C29H38N4O5S.C4H6O2/c1-28(2,3)25(34)30-24(22-8-6-5-7-9-22)14-17-32-18-15-29(16-19-32)26(35)33(27(36)31-29)20-21-10-12-23(13-11-21)39(4,37)38;5-4(6)3-1-2-3/h5-13,24H,14-20H2,1-4H3,(H,30,34)(H,31,36);3H,1-2H2,(H,5,6)/t24-;/m0./s1
• InChIKey: QSIWYKVWCPVTQO-JIDHJSLPSA-N
• XLogP: 3.75
• TPSA: 153.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide?

The IUPAC name of cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide (CID 160505599) is cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide.

What is the SMILES notation for cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide?

The canonical SMILES for cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide is CC(C)(C)C(=O)N[C@@H](CCN1CCC2(CC1)NC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1ccccc1.O=C(O)C1CC1.

What is the InChIKey of cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide?

The InChIKey is QSIWYKVWCPVTQO-JIDHJSLPSA-N. The full InChI is InChI=1S/C29H38N4O5S.C4H6O2/c1-28(2,3)25(34)30-24(22-8-6-5-7-9-22)14-17-32-18-15-29(16-19-32)26(35)33(27(36)31-29)20-21-10-12-23(13-11-21)39(4,37)38;5-4(6)3-1-2-3/h5-13,24H,14-20H2,1-4H3,(H,30,34)(H,31,36);3H,1-2H2,(H,5,6)/t24-;/m0./s1.

What are the key properties of cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide?

cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide has a molecular weight of 640.80 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarboxylic acid;2,2-dimethyl-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]propanamide is sourced from PubChem (CID 160505599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).