methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate

C18H28N2O4 — CID 42671067

IUPACmethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)CC(C)C)C(C)C)c1C
InChIInChI=1S/C18H28N2O4/c1-10(2)8-15(22)20(11(3)4)9-14(21)16-12(5)17(18(23)24-7)19-13(16)6/h10-11,19H,8-9H2,1-7H3
InChIKeyVRPVVXDURXDJIO-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.88
Rot. Bonds7

About methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate

methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 42671067) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID42671067
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namemethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)CC(C)C)C(C)C)c1C
InChIInChI=1S/C18H28N2O4/c1-10(2)8-15(22)20(11(3)4)9-14(21)16-12(5)17(18(23)24-7)19-13(16)6/h10-11,19H,8-9H2,1-7H3
InChIKeyVRPVVXDURXDJIO-UHFFFAOYSA-N
XLogP2.88
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671150
methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141567
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672847
methyl 4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672965
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674372
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671107
methyl 4-[2-[cyclopentanecarbonyl(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 83279903
methyl 3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822626
ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503
ethyl 3,5-dimethyl-4-[2-[methyl(2-methylpropanoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673003
methyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673062
methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672971

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate (CID 42671067) is methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)CN(C(=O)CC(C)C)C(C)C)c1C.
What is the InChIKey of methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is VRPVVXDURXDJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-10(2)8-15(22)20(11(3)4)9-14(21)16-12(5)17(18(23)24-7)19-13(16)6/h10-11,19H,8-9H2,1-7H3.
What are the key properties of methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate?
methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42671067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).