ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate

C22H36N2O4 — CID 42674846

IUPACethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(CC(C)C)C(=O)C(C)C)c(C)n1CC
InChIInChI=1S/C22H36N2O4/c1-10-23-16(8)18(15(7)19(23)22(27)28-11-2)20(25)17(9)24(12-13(3)4)21(26)14(5)6/h13-14,17H,10-12H2,1-9H3
InChIKeyPAWIYBVLNHDGQY-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.01
Rot. Bonds9

About ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate

ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate (PubChem CID 42674846) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
PubChem CID42674846
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Nameethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(CC(C)C)C(=O)C(C)C)c(C)n1CC
InChIInChI=1S/C22H36N2O4/c1-10-23-16(8)18(15(7)19(23)22(27)28-11-2)20(25)17(9)24(12-13(3)4)21(26)14(5)6/h13-14,17H,10-12H2,1-9H3
InChIKeyPAWIYBVLNHDGQY-UHFFFAOYSA-N
XLogP4.01
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674848
ethyl 1-ethyl-4-[2-[furan-2-carbonyl(2-methylpropyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42674845
ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]pyrrole-2-carboxylate
CID 42672214
ethyl 1-ethyl-3,5-dimethyl-4-[2-[methyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42823981
methyl 1,3,5-trimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42677395
ethyl 4-[2-[cyclopropyl(3-methylbutanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674897
ethyl 4-[2-[(4-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679826
ethyl 4-[2-[tert-butylcarbamoyl(methyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679864
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93146032
ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986
ethyl 1-ethyl-3,5-dimethyl-4-(3-methylbutylcarbamoyl)pyrrole-2-carboxylate
CID 43954094
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42679526

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate (CID 42674846) is ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)C(C)N(CC(C)C)C(=O)C(C)C)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate?
The InChIKey is PAWIYBVLNHDGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-10-23-16(8)18(15(7)19(23)22(27)28-11-2)20(25)17(9)24(12-13(3)4)21(26)14(5)6/h13-14,17H,10-12H2,1-9H3.
What are the key properties of ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate?
ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3,5-dimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42674846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).