8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C35H48N4O5S — CID 11686174

About 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 11686174) has the molecular formula C35H48N4O5S and a molecular weight of 636.86 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 11686174
• Molecular Formula: C35H48N4O5S
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.33
• IUPAC Name: 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CC(C)N1C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C12CCN(C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1)CC2
• InChI: InChI=1S/C35H48N4O5S/c1-25(2)39-33(42)38(21-26-12-14-29(15-13-26)45(6,43)44)32(41)35(39)16-18-36(19-17-35)22-28-23-37(31(40)20-34(3,4)5)24-30(28)27-10-8-7-9-11-27/h7-15,25,28,30H,16-24H2,1-6H3/t28-,30+/m0/s1
• InChIKey: CQKLIXKBMPAGGD-MFMCTBQISA-N
• XLogP: 4.78
• TPSA: 98.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 11686174) is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)N1C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C(=O)C12CCN(C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1)CC2.

What is the InChIKey of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is CQKLIXKBMPAGGD-MFMCTBQISA-N. The full InChI is InChI=1S/C35H48N4O5S/c1-25(2)39-33(42)38(21-26-12-14-29(15-13-26)45(6,43)44)32(41)35(39)16-18-36(19-17-35)22-28-23-37(31(40)20-34(3,4)5)24-30(28)27-10-8-7-9-11-27/h7-15,25,28,30H,16-24H2,1-6H3/t28-,30+/m0/s1.

What are the key properties of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 636.86 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 11686174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).