ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate

C23H32N4O4 — CID 42679989

IUPACethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2cccnc2)C(=O)NC(C)C)c(C)n1C
InChIInChI=1S/C23H32N4O4/c1-8-31-22(29)20-15(4)19(16(5)26(20)7)21(28)17(6)27(23(30)25-14(2)3)13-18-10-9-11-24-12-18/h9-12,14,17H,8,13H2,1-7H3,(H,25,30)
InChIKeyOXKDLKYTNHOYDK-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.41
Rot. Bonds8

About ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate (PubChem CID 42679989) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate
PubChem CID42679989
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Nameethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2cccnc2)C(=O)NC(C)C)c(C)n1C
InChIInChI=1S/C23H32N4O4/c1-8-31-22(29)20-15(4)19(16(5)26(20)7)21(28)17(6)27(23(30)25-14(2)3)13-18-10-9-11-24-12-18/h9-12,14,17H,8,13H2,1-7H3,(H,25,30)
InChIKeyOXKDLKYTNHOYDK-UHFFFAOYSA-N
XLogP3.41
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677550
ethyl 1,3,5-trimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42671223
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675948
methyl 4-[2-[acetyl(pyridin-3-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823176
methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130184
methyl 3,5-dimethyl-4-[(2S)-2-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 97499664
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
ethyl 4-[2-[cyclobutanecarbonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676003
ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93142356
ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666698
ethyl 4-[2-[cyclobutanecarbonyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679975
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate (CID 42679989) is ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2cccnc2)C(=O)NC(C)C)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate?
The InChIKey is OXKDLKYTNHOYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-8-31-22(29)20-15(4)19(16(5)26(20)7)21(28)17(6)27(23(30)25-14(2)3)13-18-10-9-11-24-12-18/h9-12,14,17H,8,13H2,1-7H3,(H,25,30).
What are the key properties of ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42679989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).