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

C19H29N3O4 — CID 42677980

IUPACmethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)NC(C)C
InChIInChI=1S/C19H29N3O4/c1-8-10-21(19(25)20-12(3)4)11-15(23)16-13(5)17(18(24)26-7)22(9-2)14(16)6/h8,12H,1,9-11H2,2-7H3,(H,20,25)
InChIKeyMDKKKVOQJZPVIZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.70
Rot. Bonds8

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

methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate (PubChem CID 42677980) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
PubChem CID42677980
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namemethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)NC(C)C
InChIInChI=1S/C19H29N3O4/c1-8-10-21(19(25)20-12(3)4)11-15(23)16-13(5)17(18(24)26-7)22(9-2)14(16)6/h8,12H,1,9-11H2,2-7H3,(H,20,25)
InChIKeyMDKKKVOQJZPVIZ-UHFFFAOYSA-N
XLogP2.70
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-ethyl-4-[2-[ethyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677955
methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677966
methyl 1-ethyl-4-[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677880
methyl 1-ethyl-3,5-dimethyl-4-[2-(propan-2-ylamino)acetyl]pyrrole-2-carboxylate
CID 42666607
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)-(2-methylpropyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666706
ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674310
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-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42679526
methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679506
ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate
CID 42674306

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate (CID 42677980) is methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate is C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)NC(C)C.
What is the InChIKey of methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate?
The InChIKey is MDKKKVOQJZPVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-8-10-21(19(25)20-12(3)4)11-15(23)16-13(5)17(18(24)26-7)22(9-2)14(16)6/h8,12H,1,9-11H2,2-7H3,(H,20,25).
What are the key properties of methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate?
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42677980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).