methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C22H34N2O4 — CID 42677867

IUPACmethyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(CCC(C)C)C(=O)C2CCC2)c(C)c1C(=O)OC
InChIInChI=1S/C22H34N2O4/c1-7-24-16(5)19(15(4)20(24)22(27)28-6)18(25)13-23(12-11-14(2)3)21(26)17-9-8-10-17/h14,17H,7-13H2,1-6H3
InChIKeyLRWQKIWMBSLVSG-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.77
Rot. Bonds9

About methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42677867) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42677867
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namemethyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(CCC(C)C)C(=O)C2CCC2)c(C)c1C(=O)OC
InChIInChI=1S/C22H34N2O4/c1-7-24-16(5)19(15(4)20(24)22(27)28-6)18(25)13-23(12-11-14(2)3)21(26)17-9-8-10-17/h14,17H,7-13H2,1-6H3
InChIKeyLRWQKIWMBSLVSG-UHFFFAOYSA-N
XLogP3.77
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-ethyl-3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677871
methyl 4-[2-[cyclobutanecarbonyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677899
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666742
methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677978
methyl 1-ethyl-4-[2-[ethyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677955
methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 83285718
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666706
methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130479
methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 83279903
methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677966
methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679506
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677980

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42677867) is methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(CCC(C)C)C(=O)C2CCC2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is LRWQKIWMBSLVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-7-24-16(5)19(15(4)20(24)22(27)28-6)18(25)13-23(12-11-14(2)3)21(26)17-9-8-10-17/h14,17H,7-13H2,1-6H3.
What are the key properties of methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).