[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C19H23N3O7S — CID 4244853

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1
InChIInChI=1S/C19H23N3O7S/c1-3-28-14-6-8-15(9-7-14)30(26,27)20-11-10-18(24)29-13-17(23)21-19(25)16-5-4-12-22(16)2/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,21,23,25)
InChIKeyBBHFJDALCJSGLL-UHFFFAOYSA-N
MW437.47 g/mol
LogP0.59
Rot. Bonds10

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 4244853) has the molecular formula C19H23N3O7S and a molecular weight of 437.47 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID4244853
Molecular FormulaC19H23N3O7S
Molecular Weight437.47 g/mol
Exact Mass437.13
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1
InChIInChI=1S/C19H23N3O7S/c1-3-28-14-6-8-15(9-7-14)30(26,27)20-11-10-18(24)29-13-17(23)21-19(25)16-5-4-12-22(16)2/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,21,23,25)
InChIKeyBBHFJDALCJSGLL-UHFFFAOYSA-N
XLogP0.59
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 4244853) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is BBHFJDALCJSGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S/c1-3-28-14-6-8-15(9-7-14)30(26,27)20-11-10-18(24)29-13-17(23)21-19(25)16-5-4-12-22(16)2/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,21,23,25).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 437.47 g/mol, XLogP of 0.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4244853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).