[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

C26H34N2O5S — CID 55442495

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESCCCC(NC(=O)C(C)OC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C26H34N2O5S/c1-3-9-24(22-10-5-4-6-11-22)27-26(30)20(2)33-25(29)17-14-21-12-15-23(16-13-21)34(31,32)28-18-7-8-19-28/h4-6,10-13,15-16,20,24H,3,7-9,14,17-19H2,1-2H3,(H,27,30)
InChIKeyGYFMNIMUDVQPQW-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.99
Rot. Bonds11

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (PubChem CID 55442495) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
PubChem CID55442495
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESCCCC(NC(=O)C(C)OC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C26H34N2O5S/c1-3-9-24(22-10-5-4-6-11-22)27-26(30)20(2)33-25(29)17-14-21-12-15-23(16-13-21)34(31,32)28-18-7-8-19-28/h4-6,10-13,15-16,20,24H,3,7-9,14,17-19H2,1-2H3,(H,27,30)
InChIKeyGYFMNIMUDVQPQW-UHFFFAOYSA-N
XLogP3.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46811219
methyl 3-phenyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoate
CID 46483405
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 46624378
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315367
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 9487417
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761529
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
CID 7874721
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
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-(adamantane-1-carbonylamino)propanoate
CID 55366093

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (CID 55442495) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is CCCC(NC(=O)C(C)OC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is GYFMNIMUDVQPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-3-9-24(22-10-5-4-6-11-22)27-26(30)20(2)33-25(29)17-14-21-12-15-23(16-13-21)34(31,32)28-18-7-8-19-28/h4-6,10-13,15-16,20,24H,3,7-9,14,17-19H2,1-2H3,(H,27,30).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 486.63 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 55442495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).