[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate

C25H30N2O6S — CID 24980184

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H30N2O6S/c1-18(2)23(26-24(29)20-9-5-3-6-10-20)25(30)33-17-22(28)19-11-13-21(14-12-19)34(31,32)27-15-7-4-8-16-27/h3,5-6,9-14,18,23H,4,7-8,15-17H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyLVCGVFDWTOGONA-QHCPKHFHSA-N
MW486.59 g/mol
LogP3.04
Rot. Bonds9

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 24980184) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID24980184
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H30N2O6S/c1-18(2)23(26-24(29)20-9-5-3-6-10-20)25(30)33-17-22(28)19-11-13-21(14-12-19)34(31,32)27-15-7-4-8-16-27/h3,5-6,9-14,18,23H,4,7-8,15-17H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyLVCGVFDWTOGONA-QHCPKHFHSA-N
XLogP3.04
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate (CID 24980184) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is LVCGVFDWTOGONA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-18(2)23(26-24(29)20-9-5-3-6-10-20)25(30)33-17-22(28)19-11-13-21(14-12-19)34(31,32)27-15-7-4-8-16-27/h3,5-6,9-14,18,23H,4,7-8,15-17H2,1-2H3,(H,26,29)/t23-/m0/s1.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 486.59 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 24980184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).