methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C22H30N2O5S — CID 93144607

IUPACmethyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)[C@@H](C)N(CC(C)C)S(=O)(=O)c2ccccc2)c(C)n1C
InChIInChI=1S/C22H30N2O5S/c1-14(2)13-24(30(27,28)18-11-9-8-10-12-18)17(5)21(25)19-15(3)20(22(26)29-7)23(6)16(19)4/h8-12,14,17H,13H2,1-7H3/t17-/m1/s1
InChIKeyCWYRFJIPJJEAAF-QGZVFWFLSA-N
MW434.56 g/mol
LogP3.35
Rot. Bonds8

About methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 93144607) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID93144607
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Namemethyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)[C@@H](C)N(CC(C)C)S(=O)(=O)c2ccccc2)c(C)n1C
InChIInChI=1S/C22H30N2O5S/c1-14(2)13-24(30(27,28)18-11-9-8-10-12-18)17(5)21(25)19-15(3)20(22(26)29-7)23(6)16(19)4/h8-12,14,17H,13H2,1-7H3/t17-/m1/s1
InChIKeyCWYRFJIPJJEAAF-QGZVFWFLSA-N
XLogP3.35
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2S)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144608
methyl 4-[(2S)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144626
methyl 4-[2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679530
methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677993
methyl 4-[2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679539
methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145574
methyl 4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677999
methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
methyl 1,3,5-trimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42677395
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679865
methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130139
methyl 4-[2-[benzenesulfonyl(cyclohexyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 93144607) is methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)[C@@H](C)N(CC(C)C)S(=O)(=O)c2ccccc2)c(C)n1C.
What is the InChIKey of methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is CWYRFJIPJJEAAF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-14(2)13-24(30(27,28)18-11-9-8-10-12-18)17(5)21(25)19-15(3)20(22(26)29-7)23(6)16(19)4/h8-12,14,17H,13H2,1-7H3/t17-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[(2R)-2-[benzenesulfonyl(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 3.35, 8 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(2-methylpropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93144607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).