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

C23H36N2O4 — CID 42677641

IUPACmethyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(CC2CCCCC2)C(=O)C(C)C)c(C)n1C
InChIInChI=1S/C23H36N2O4/c1-14(2)22(27)25(13-18-11-9-8-10-12-18)17(5)21(26)19-15(3)20(23(28)29-7)24(6)16(19)4/h14,17-18H,8-13H2,1-7H3
InChIKeySUYOCBIHNSRPKI-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.06
Rot. Bonds7

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

methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677641) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677641
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Namemethyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(CC2CCCCC2)C(=O)C(C)C)c(C)n1C
InChIInChI=1S/C23H36N2O4/c1-14(2)22(27)25(13-18-11-9-8-10-12-18)17(5)21(26)19-15(3)20(23(28)29-7)24(6)16(19)4/h14,17-18H,8-13H2,1-7H3
InChIKeySUYOCBIHNSRPKI-UHFFFAOYSA-N
XLogP4.06
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[cyclohexylmethyl(cyclopropanecarbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677648
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
methyl 1,3,5-trimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42677395
methyl 4-[(2S)-2-[cyclopentanecarbonyl(ethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144382
methyl 4-[(2R)-2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141742
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441
methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679333
methyl 4-[(2S)-2-[cyclopropanecarbonyl(cyclopropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144416
methyl 1,3,5-trimethyl-4-[(2R)-2-[3-methylbutyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 93144557
methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677565
methyl 4-[2-[ethylcarbamoyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823544

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677641) is methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)C(C)N(CC2CCCCC2)C(=O)C(C)C)c(C)n1C.
What is the InChIKey of methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is SUYOCBIHNSRPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-14(2)22(27)25(13-18-11-9-8-10-12-18)17(5)21(26)19-15(3)20(23(28)29-7)24(6)16(19)4/h14,17-18H,8-13H2,1-7H3.
What are the key properties of methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclohexylmethyl(2-methylpropanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).