methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate

C23H32N2O5 — CID 42679489

IUPACmethyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)c2ccco2)c(C)c1C(=O)OC
InChIInChI=1S/C23H32N2O5/c1-8-24-16(5)19(15(4)20(24)23(28)29-7)21(26)17(6)25(12-11-14(2)3)22(27)18-10-9-13-30-18/h9-10,13-14,17H,8,11-12H2,1-7H3
InChIKeyWMYNRQXFEULJOC-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.26
Rot. Bonds9

About methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate

methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42679489) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42679489
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Namemethyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)c2ccco2)c(C)c1C(=O)OC
InChIInChI=1S/C23H32N2O5/c1-8-24-16(5)19(15(4)20(24)23(28)29-7)21(26)17(6)25(12-11-14(2)3)22(27)18-10-9-13-30-18/h9-10,13-14,17H,8,11-12H2,1-7H3
InChIKeyWMYNRQXFEULJOC-UHFFFAOYSA-N
XLogP4.26
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-ethyl-4-[2-[furan-2-carbonyl(2-methylpropyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42674845
methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679488
ethyl 1-ethyl-4-[2-[furan-2-carbonyl(methyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679851
methyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679377
methyl 4-[2-[furan-2-carbonyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677625
methyl 1-ethyl-4-[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677880
methyl 4-[2-[(4-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679428
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674882
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42679526
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679516
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677596
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677604

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42679489) is methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)c2ccco2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is WMYNRQXFEULJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-8-24-16(5)19(15(4)20(24)23(28)29-7)21(26)17(6)25(12-11-14(2)3)22(27)18-10-9-13-30-18/h9-10,13-14,17H,8,11-12H2,1-7H3.
What are the key properties of methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42679489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).