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

C25H33FN2O4 — CID 42679488

IUPACmethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)c2ccc(F)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C25H33FN2O4/c1-8-27-17(5)21(16(4)22(27)25(31)32-7)23(29)18(6)28(14-13-15(2)3)24(30)19-9-11-20(26)12-10-19/h9-12,15,18H,8,13-14H2,1-7H3
InChIKeyLBKNNEVOYCOUKE-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.81
Rot. Bonds9

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

methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42679488) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42679488
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Namemethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)c2ccc(F)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C25H33FN2O4/c1-8-27-17(5)21(16(4)22(27)25(31)32-7)23(29)18(6)28(14-13-15(2)3)24(30)19-9-11-20(26)12-10-19/h9-12,15,18H,8,13-14H2,1-7H3
InChIKeyLBKNNEVOYCOUKE-UHFFFAOYSA-N
XLogP4.81
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[benzoyl(2-methoxyethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679362
methyl 1-ethyl-4-[2-[furan-2-carbonyl(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679489
methyl 4-[2-[(4-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679428
methyl 4-[2-[benzoyl(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679426
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
methyl 4-[2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679485
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679516
methyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679377
ethyl 4-[2-[(4-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679826
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42679526
methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130479

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42679488) is methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)C(C)N(CCC(C)C)C(=O)c2ccc(F)cc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is LBKNNEVOYCOUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-8-27-17(5)21(16(4)22(27)25(31)32-7)23(29)18(6)28(14-13-15(2)3)24(30)19-9-11-20(26)12-10-19/h9-12,15,18H,8,13-14H2,1-7H3.
What are the key properties of methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate?
methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42679488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).