3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide

C31H45N3O6S — CID 160655427

IUPAC3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide
SMILESCOc1ccc(CCC(=O)NS(C)(=O)=O)c(CN2CCC[C@H]2c2nc(C(=O)CCCCCC3CCCCC3)co2)c1
InChIInChI=1S/C31H45N3O6S/c1-39-26-17-15-24(16-18-30(36)33-41(2,37)38)25(20-26)21-34-19-9-13-28(34)31-32-27(22-40-31)29(35)14-8-4-7-12-23-10-5-3-6-11-23/h15,17,20,22-23,28H,3-14,16,18-19,21H2,1-2H3,(H,33,36)/t28-/m0/s1
InChIKeyRKZCAEAQHKBQEU-NDEPHWFRSA-N
MW587.78 g/mol
LogP5.74
Rot. Bonds15

About 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide

3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide (PubChem CID 160655427) has the molecular formula C31H45N3O6S and a molecular weight of 587.78 g/mol. Its IUPAC name is 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide
PubChem CID160655427
Molecular FormulaC31H45N3O6S
Molecular Weight587.78 g/mol
Exact Mass587.30
IUPAC Name3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide
SMILESCOc1ccc(CCC(=O)NS(C)(=O)=O)c(CN2CCC[C@H]2c2nc(C(=O)CCCCCC3CCCCC3)co2)c1
InChIInChI=1S/C31H45N3O6S/c1-39-26-17-15-24(16-18-30(36)33-41(2,37)38)25(20-26)21-34-19-9-13-28(34)31-32-27(22-40-31)29(35)14-8-4-7-12-23-10-5-3-6-11-23/h15,17,20,22-23,28H,3-14,16,18-19,21H2,1-2H3,(H,33,36)/t28-/m0/s1
InChIKeyRKZCAEAQHKBQEU-NDEPHWFRSA-N
XLogP5.74
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.78
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide with MolForge

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Related Compounds

N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
CID 70675100
4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid
CID 70896382
2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide
CID 70896649
2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 66765520
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 92554036
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate
CID 139618312
N-[[6-[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 110107831
3-cyclopentyl-1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 4046080
2-(4-methoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 11937595
N-[5-[5-[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-4-methoxybenzamide
CID 51136874
N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
CID 52504509

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide?
The IUPAC name of 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide (CID 160655427) is 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide?
The canonical SMILES for 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide is COc1ccc(CCC(=O)NS(C)(=O)=O)c(CN2CCC[C@H]2c2nc(C(=O)CCCCCC3CCCCC3)co2)c1.
What is the InChIKey of 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide?
The InChIKey is RKZCAEAQHKBQEU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H45N3O6S/c1-39-26-17-15-24(16-18-30(36)33-41(2,37)38)25(20-26)21-34-19-9-13-28(34)31-32-27(22-40-31)29(35)14-8-4-7-12-23-10-5-3-6-11-23/h15,17,20,22-23,28H,3-14,16,18-19,21H2,1-2H3,(H,33,36)/t28-/m0/s1.
What are the key properties of 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide?
3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide has a molecular weight of 587.78 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 160655427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).