methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate

C26H34N2O5S — CID 52909647

IUPACmethyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H34N2O5S/c1-21(26(30)33-2)19-27(20-23-9-5-3-6-10-23)25(29)16-13-22-11-14-24(15-12-22)34(31,32)28-17-7-4-8-18-28/h3,5-6,9-12,14-15,21H,4,7-8,13,16-20H2,1-2H3/t21-/m0/s1
InChIKeyNCFYQOVYEKPMBE-NRFANRHFSA-N
MW486.63 g/mol
LogP3.63
Rot. Bonds10

About methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate

methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate (PubChem CID 52909647) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate
PubChem CID52909647
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Namemethyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H34N2O5S/c1-21(26(30)33-2)19-27(20-23-9-5-3-6-10-23)25(29)16-13-22-11-14-24(15-12-22)34(31,32)28-17-7-4-8-18-28/h3,5-6,9-12,14-15,21H,4,7-8,13,16-20H2,1-2H3/t21-/m0/s1
InChIKeyNCFYQOVYEKPMBE-NRFANRHFSA-N
XLogP3.63
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[benzyl-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]amino]propanoate
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3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 119190952
2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236349
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133236351
N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149209
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
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[2-(dibenzylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23880152
N-benzyl-N-propan-2-yl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51180384
N-benzyl-N-methyl-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51147794
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
N-ethyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate (CID 52909647) is methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate?
The InChIKey is NCFYQOVYEKPMBE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-21(26(30)33-2)19-27(20-23-9-5-3-6-10-23)25(29)16-13-22-11-14-24(15-12-22)34(31,32)28-17-7-4-8-18-28/h3,5-6,9-12,14-15,21H,4,7-8,13,16-20H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate?
methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate has a molecular weight of 486.63 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[benzyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 52909647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).