ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate

C20H33N3O4 — CID 42672276

IUPACethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C(=O)NC(C)C)C(C)C)c(C)n1CC
InChIInChI=1S/C20H33N3O4/c1-9-22-15(8)17(14(7)18(22)19(25)27-10-2)16(24)11-23(13(5)6)20(26)21-12(3)4/h12-13H,9-11H2,1-8H3,(H,21,26)
InChIKeyPXPXGUZUAOIJSU-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.31
Rot. Bonds8

About ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate

ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate (PubChem CID 42672276) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
PubChem CID42672276
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Nameethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(C(=O)NC(C)C)C(C)C)c(C)n1CC
InChIInChI=1S/C20H33N3O4/c1-9-22-15(8)17(14(7)18(22)19(25)27-10-2)16(24)11-23(13(5)6)20(26)21-12(3)4/h12-13H,9-11H2,1-8H3,(H,21,26)
InChIKeyPXPXGUZUAOIJSU-UHFFFAOYSA-N
XLogP3.31
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 1,3,5-trimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42671223
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-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]pyrrole-2-carboxylate
CID 42672219
methyl 1-ethyl-4-[2-[ethyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677955
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671150
methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677966
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677980
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42679526
methyl 1-ethyl-3,5-dimethyl-4-[2-(propan-2-ylamino)acetyl]pyrrole-2-carboxylate
CID 42666607
ethyl 4-[2-[benzoyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672812
ethyl 4-(dibutylcarbamoyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954055
ethyl 4-[2-[tert-butylcarbamoyl(methyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679864

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate (CID 42672276) is ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(C(=O)NC(C)C)C(C)C)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate?
The InChIKey is PXPXGUZUAOIJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-9-22-15(8)17(14(7)18(22)19(25)27-10-2)16(24)11-23(13(5)6)20(26)21-12(3)4/h12-13H,9-11H2,1-8H3,(H,21,26).
What are the key properties of ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate?
ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 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-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42672276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).