methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate

C20H33N3O4 — CID 42679526

IUPACmethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCCN(C(=O)NC(C)C)C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C20H33N3O4/c1-9-11-23(20(26)21-12(3)4)15(7)18(24)16-13(5)17(19(25)27-8)22(10-2)14(16)6/h12,15H,9-11H2,1-8H3,(H,21,26)
InChIKeyUYAOFERKCLUZTJ-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.31
Rot. Bonds8

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

methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate (PubChem CID 42679526) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
PubChem CID42679526
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Namemethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCCN(C(=O)NC(C)C)C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C
InChIInChI=1S/C20H33N3O4/c1-9-11-23(20(26)21-12(3)4)15(7)18(24)16-13(5)17(19(25)27-8)22(10-2)14(16)6/h12,15H,9-11H2,1-8H3,(H,21,26)
InChIKeyUYAOFERKCLUZTJ-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

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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 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441
methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677966
methyl 4-[2-[benzoyl(2-methoxyethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679362
methyl 4-[2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679539
methyl 4-[(2R)-2-[benzenesulfonyl(propyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145574
methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679506
methyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679488
methyl 1-ethyl-3,5-dimethyl-4-[2-(propan-2-ylamino)acetyl]pyrrole-2-carboxylate
CID 42666607
ethyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42672276
methyl 4-[(2S)-2-[cyclopropyl(propanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145476
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677980

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate (CID 42679526) is methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate is CCCN(C(=O)NC(C)C)C(C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C.
What is the InChIKey of methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate?
The InChIKey is UYAOFERKCLUZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-9-11-23(20(26)21-12(3)4)15(7)18(24)16-13(5)17(19(25)27-8)22(10-2)14(16)6/h12,15H,9-11H2,1-8H3,(H,21,26).
What are the key properties of methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate?
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]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 methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42679526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).