N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide

About N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide

N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide (PubChem CID 59998728) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide.

Molecular Properties

Compound Name	N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
PubChem CID	59998728
Molecular Formula	C31H39N3O5S
Molecular Weight	565.74 g/mol
Exact Mass	565.26
IUPAC Name	N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
SMILES	CS(=O)(=O)c1ccc(CN2C(=O)CC3(CCN(CC[C@H](NC(=O)C4CCCC4)c4ccccc4)CC3)C2=O)cc1
InChI	InChI=1S/C31H39N3O5S/c1-40(38,39)26-13-11-23(12-14-26)22-34-28(35)21-31(30(34)37)16-19-33(20-17-31)18-15-27(24-7-3-2-4-8-24)32-29(36)25-9-5-6-10-25/h2-4,7-8,11-14,25,27H,5-6,9-10,15-22H2,1H3,(H,32,36)/t27-/m0/s1
InChIKey	SGKATARIKYIYRE-MHZLTWQESA-N
XLogP	3.87
TPSA	103.86 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?

The IUPAC name of N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide (CID 59998728) is N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?

The canonical SMILES for N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide is CS(=O)(=O)c1ccc(CN2C(=O)CC3(CCN(CC[C@H](NC(=O)C4CCCC4)c4ccccc4)CC3)C2=O)cc1.

What is the InChIKey of N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?

The InChIKey is SGKATARIKYIYRE-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-40(38,39)26-13-11-23(12-14-26)22-34-28(35)21-31(30(34)37)16-19-33(20-17-31)18-15-27(24-7-3-2-4-8-24)32-29(36)25-9-5-6-10-25/h2-4,7-8,11-14,25,27H,5-6,9-10,15-22H2,1H3,(H,32,36)/t27-/m0/s1.

What are the key properties of N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?

N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide has a molecular weight of 565.74 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[2-[(4-methylsulfonylphenyl)methyl]-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide is sourced from PubChem (CID 59998728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).