methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C22H30N2O5S — CID 93145574

IUPACmethyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCCN([C@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O5S/c1-7-14-24(30(27,28)18-12-10-9-11-13-18)17(5)21(25)19-15(3)20(22(26)29-6)23(8-2)16(19)4/h9-13,17H,7-8,14H2,1-6H3/t17-/m1/s1
InChIKeyMTVLIAXIXAHDDN-QGZVFWFLSA-N
MW434.56 g/mol
LogP3.58
Rot. Bonds9

About methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 93145574) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID93145574
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Namemethyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCCN([C@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O5S/c1-7-14-24(30(27,28)18-12-10-9-11-13-18)17(5)21(25)19-15(3)20(22(26)29-6)23(8-2)16(19)4/h9-13,17H,7-8,14H2,1-6H3/t17-/m1/s1
InChIKeyMTVLIAXIXAHDDN-QGZVFWFLSA-N
XLogP3.58
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679539
methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679530
methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144626
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679865
methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145580
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679553
methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144607
methyl 4-[(2S)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144608
methyl 4-[2-[benzoyl(2-methoxyethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679362
methyl 4-[2-[benzoyl(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679426
ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42800616
methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677993

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 93145574) is methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCCN([C@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is MTVLIAXIXAHDDN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-7-14-24(30(27,28)18-12-10-9-11-13-18)17(5)21(25)19-15(3)20(22(26)29-6)23(8-2)16(19)4/h9-13,17H,7-8,14H2,1-6H3/t17-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93145574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).