ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate

C23H32N2O5S — CID 93141446

IUPACethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C23H32N2O5S/c1-8-30-23(27)21-16(5)20(17(6)24-21)22(26)18(7)25(13-14(2)3)31(28,29)19-11-9-15(4)10-12-19/h9-12,14,18,24H,8,13H2,1-7H3/t18-/m1/s1
InChIKeyWXSYHSRLWPWSHW-GOSISDBHSA-N
MW448.59 g/mol
LogP4.03
Rot. Bonds9

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

ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (PubChem CID 93141446) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
PubChem CID93141446
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Nameethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C23H32N2O5S/c1-8-30-23(27)21-16(5)20(17(6)24-21)22(26)18(7)25(13-14(2)3)31(28,29)19-11-9-15(4)10-12-19/h9-12,14,18,24H,8,13H2,1-7H3/t18-/m1/s1
InChIKeyWXSYHSRLWPWSHW-GOSISDBHSA-N
XLogP4.03
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674558
ethyl 4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822575
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887
methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674823
ethyl 4-[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674390
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141230
methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141903
ethyl 4-[2-[(4-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674404
ethyl 4-[(2S)-2-[cyclobutanecarbonyl(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141227
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141866
ethyl 4-[2-[cyclopropanecarbonyl(propan-2-yl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42800474
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (CID 93141446) is ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WXSYHSRLWPWSHW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-8-30-23(27)21-16(5)20(17(6)24-21)22(26)18(7)25(13-14(2)3)31(28,29)19-11-9-15(4)10-12-19/h9-12,14,18,24H,8,13H2,1-7H3/t18-/m1/s1.
What are the key properties of ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 448.59 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).