methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H32N2O4 — CID 42679333

IUPACmethyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(C(=O)c2ccccc2)C2CCCCC2)c(C)n1C
InChIInChI=1S/C25H32N2O4/c1-16-21(17(2)26(4)22(16)25(30)31-5)23(28)18(3)27(20-14-10-7-11-15-20)24(29)19-12-8-6-9-13-19/h6,8-9,12-13,18,20H,7,10-11,14-15H2,1-5H3
InChIKeyGTRVXOOAVQANDF-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.47
Rot. Bonds6

About methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42679333) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42679333
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namemethyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(C(=O)c2ccccc2)C2CCCCC2)c(C)n1C
InChIInChI=1S/C25H32N2O4/c1-16-21(17(2)26(4)22(16)25(30)31-5)23(28)18(3)27(20-14-10-7-11-15-20)24(29)19-12-8-6-9-13-19/h6,8-9,12-13,18,20H,7,10-11,14-15H2,1-5H3
InChIKeyGTRVXOOAVQANDF-UHFFFAOYSA-N
XLogP4.47
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
ethyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679958
methyl 4-[(2R)-2-[(2-chlorobenzoyl)-cyclopropylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144401
methyl 4-[(2R)-2-[cyclopropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144399
methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679413
methyl 4-[(2S)-2-[cyclopropanecarbonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144416
methyl 4-[2-[benzenesulfonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677993
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144590
methyl 4-[2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677644
ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42824015
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-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42679333) is methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)C(C)N(C(=O)c2ccccc2)C2CCCCC2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is GTRVXOOAVQANDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-16-21(17(2)26(4)22(16)25(30)31-5)23(28)18(3)27(20-14-10-7-11-15-20)24(29)19-12-8-6-9-13-19/h6,8-9,12-13,18,20H,7,10-11,14-15H2,1-5H3.
What are the key properties of methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42679333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).