methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H26N2O5S — CID 93141887

IUPACmethyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN([C@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O5S/c1-7-22(28(25,26)16-10-8-12(2)9-11-16)15(5)19(23)17-13(3)18(20(24)27-6)21-14(17)4/h8-11,15,21H,7H2,1-6H3/t15-/m1/s1
InChIKeyBKULODCUQGXONV-OAHLLOKOSA-N
MW406.50 g/mol
LogP3.01
Rot. Bonds7

About methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141887) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID93141887
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Namemethyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN([C@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O5S/c1-7-22(28(25,26)16-10-8-12(2)9-11-16)15(5)19(23)17-13(3)18(20(24)27-6)21-14(17)4/h8-11,15,21H,7H2,1-6H3/t15-/m1/s1
InChIKeyBKULODCUQGXONV-OAHLLOKOSA-N
XLogP3.01
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674823
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141446
ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674558
methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141903
ethyl 4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822575
methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674580
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
methyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673062
methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677999
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822626
methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672864
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141887) is methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN([C@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BKULODCUQGXONV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-7-22(28(25,26)16-10-8-12(2)9-11-16)15(5)19(23)17-13(3)18(20(24)27-6)21-14(17)4/h8-11,15,21H,7H2,1-6H3/t15-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).