1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea

C30H39N5O5S — CID 72804126

About 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea

1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea (PubChem CID 72804126) has the molecular formula C30H39N5O5S and a molecular weight of 581.74 g/mol. Its IUPAC name is 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea
• PubChem CID: 72804126
• Molecular Formula: C30H39N5O5S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.27
• IUPAC Name: 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea
• SMILES: CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CCC(NC(=O)NC4CCCC4)c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C30H39N5O5S/c1-41(39,40)25-13-11-22(12-14-25)21-35-27(36)30(33-29(35)38)16-19-34(20-17-30)18-15-26(23-7-3-2-4-8-23)32-28(37)31-24-9-5-6-10-24/h2-4,7-8,11-14,24,26H,5-6,9-10,15-21H2,1H3,(H,33,38)(H2,31,32,37)
• InChIKey: GJSRDXYAAIMEEB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
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 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea?

The IUPAC name of 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea (CID 72804126) is 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea?

The canonical SMILES for 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea is CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CCC(NC(=O)NC4CCCC4)c4ccccc4)CC3)C2=O)cc1.

What is the InChIKey of 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea?

The InChIKey is GJSRDXYAAIMEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5S/c1-41(39,40)25-13-11-22(12-14-25)21-35-27(36)30(33-29(35)38)16-19-34(20-17-30)18-15-26(23-7-3-2-4-8-23)32-28(37)31-24-9-5-6-10-24/h2-4,7-8,11-14,24,26H,5-6,9-10,15-21H2,1H3,(H,33,38)(H2,31,32,37).

What are the key properties of 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea?

1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea has a molecular weight of 581.74 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]urea is sourced from PubChem (CID 72804126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).