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

C28H40N2O4 — CID 46130479

IUPACmethyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCCCc1ccc(C(=O)N(CCC(C)C)CC(=O)c2c(C)c(C(=O)OC)n(CC)c2C)cc1
InChIInChI=1S/C28H40N2O4/c1-8-10-11-22-12-14-23(15-13-22)27(32)29(17-16-19(3)4)18-24(31)25-20(5)26(28(33)34-7)30(9-2)21(25)6/h12-15,19H,8-11,16-18H2,1-7H3
InChIKeyYTSNTBYAMMVNHN-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.63
Rot. Bonds12

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

methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 46130479) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID46130479
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Namemethyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCCCc1ccc(C(=O)N(CCC(C)C)CC(=O)c2c(C)c(C(=O)OC)n(CC)c2C)cc1
InChIInChI=1S/C28H40N2O4/c1-8-10-11-22-12-14-23(15-13-22)27(32)29(17-16-19(3)4)18-24(31)25-20(5)26(28(33)34-7)30(9-2)21(25)6/h12-15,19H,8-11,16-18H2,1-7H3
InChIKeyYTSNTBYAMMVNHN-UHFFFAOYSA-N
XLogP5.63
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301
methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677784
methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677978
methyl 1-ethyl-3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677871
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666742
methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate
CID 42666738
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677021
methyl 4-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677867
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666706
methyl 4-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677909
methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679488
methyl 1-ethyl-4-[2-[ethyl-(3-fluorobenzoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 46130479) is methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCCCc1ccc(C(=O)N(CCC(C)C)CC(=O)c2c(C)c(C(=O)OC)n(CC)c2C)cc1.
What is the InChIKey of methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is YTSNTBYAMMVNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-8-10-11-22-12-14-23(15-13-22)27(32)29(17-16-19(3)4)18-24(31)25-20(5)26(28(33)34-7)30(9-2)21(25)6/h12-15,19H,8-11,16-18H2,1-7H3.
What are the key properties of methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 46130479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).