methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate

C24H30N2O5S — CID 46483405

IUPACmethyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C24H30N2O5S/c1-31-24(28)18-22(20-8-4-2-5-9-20)25-23(27)15-12-19-10-13-21(14-11-19)32(29,30)26-16-6-3-7-17-26/h2,4-5,8-11,13-14,22H,3,6-7,12,15-18H2,1H3,(H,25,27)
InChIKeySLHZZIFSDWFCMP-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.21
Rot. Bonds9

About methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate

methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate (PubChem CID 46483405) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate
PubChem CID46483405
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Namemethyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C24H30N2O5S/c1-31-24(28)18-22(20-8-4-2-5-9-20)25-23(27)15-12-19-10-13-21(14-11-19)32(29,30)26-16-6-3-7-17-26/h2,4-5,8-11,13-14,22H,3,6-7,12,15-18H2,1H3,(H,25,27)
InChIKeySLHZZIFSDWFCMP-UHFFFAOYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
N-(2-phenylbutyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43016058
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442495
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 40938284
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 9414906
(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate
CID 9292221
(3R)-3-acetamido-3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2094762
3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796384

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate?
The IUPAC name of methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate (CID 46483405) is methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate is COC(=O)CC(NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate?
The InChIKey is SLHZZIFSDWFCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-31-24(28)18-22(20-8-4-2-5-9-20)25-23(27)15-12-19-10-13-21(14-11-19)32(29,30)26-16-6-3-7-17-26/h2,4-5,8-11,13-14,22H,3,6-7,12,15-18H2,1H3,(H,25,27).
What are the key properties of methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate?
methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate has a molecular weight of 458.58 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate is sourced from PubChem (CID 46483405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).