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

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

N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]morpholine-4-carboxamide (PubChem CID 11467366) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name	N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]morpholine-4-carboxamide
PubChem CID	11467366
Molecular Formula	C29H37N5O6S
Molecular Weight	583.71 g/mol
Exact Mass	583.25
IUPAC Name	N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]morpholine-4-carboxamide
SMILES	CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)N4CCOCC4)c4ccccc4)CC3)C2=O)cc1
InChI	InChI=1S/C29H37N5O6S/c1-41(38,39)24-9-7-22(8-10-24)21-34-26(35)29(31-28(34)37)12-15-32(16-13-29)14-11-25(23-5-3-2-4-6-23)30-27(36)33-17-19-40-20-18-33/h2-10,25H,11-21H2,1H3,(H,30,36)(H,31,37)/t25-/m0/s1
InChIKey	LRSORBBEFIALIZ-VWLOTQADSA-N
XLogP	2.15
TPSA	128.36 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]morpholine-4-carboxamide (CID 11467366) is N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]morpholine-4-carboxamide.

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

The canonical SMILES for N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]morpholine-4-carboxamide is CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)N4CCOCC4)c4ccccc4)CC3)C2=O)cc1.

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

The InChIKey is LRSORBBEFIALIZ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-41(38,39)24-9-7-22(8-10-24)21-34-26(35)29(31-28(34)37)12-15-32(16-13-29)14-11-25(23-5-3-2-4-6-23)30-27(36)33-17-19-40-20-18-33/h2-10,25H,11-21H2,1H3,(H,30,36)(H,31,37)/t25-/m0/s1.

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

N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]morpholine-4-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]morpholine-4-carboxamide is sourced from PubChem (CID 11467366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).