3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid

C16H25N3O5S — CID 119170435

IUPAC3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C)C(=O)O
InChIInChI=1S/C16H25N3O5S/c1-11(2)14(16(21)22)17-15(20)13-9-12(10-18(13)3)25(23,24)19-7-5-4-6-8-19/h9-11,14H,4-8H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyJYORVKWZDMRNDW-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.04
Rot. Bonds6

About 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid

3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 119170435) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
PubChem CID119170435
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C)C(=O)O
InChIInChI=1S/C16H25N3O5S/c1-11(2)14(16(21)22)17-15(20)13-9-12(10-18(13)3)25(23,24)19-7-5-4-6-8-19/h9-11,14H,4-8H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyJYORVKWZDMRNDW-UHFFFAOYSA-N
XLogP1.04
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

1-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55842018
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 39427736
N-benzyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46422728
4-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230351
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
1-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55630703
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-piperidin-1-ylsulfonylphenyl)pyrrole-2-carboxamide
CID 55919434
1-methyl-4-piperidin-1-ylsulfonyl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 119450319
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
4-piperidin-1-ylsulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644293
(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 30064792

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid (CID 119170435) is 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid is CC(C)C(NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is JYORVKWZDMRNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-11(2)14(16(21)22)17-15(20)13-9-12(10-18(13)3)25(23,24)19-7-5-4-6-8-19/h9-11,14H,4-8H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid?
3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 371.46 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119170435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).