methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

C20H33N3O5 — CID 42677966

IUPACmethyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(CCCOC)C(=O)NC(C)C)c(C)c1C(=O)OC
InChIInChI=1S/C20H33N3O5/c1-8-23-15(5)17(14(4)18(23)19(25)28-7)16(24)12-22(10-9-11-27-6)20(26)21-13(2)3/h13H,8-12H2,1-7H3,(H,21,26)
InChIKeyCHZYMHKDDBZIFP-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.55
Rot. Bonds10

About methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42677966) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42677966
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC Namemethyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(CCCOC)C(=O)NC(C)C)c(C)c1C(=O)OC
InChIInChI=1S/C20H33N3O5/c1-8-23-15(5)17(14(4)18(23)19(25)28-7)16(24)12-22(10-9-11-27-6)20(26)21-13(2)3/h13H,8-12H2,1-7H3,(H,21,26)
InChIKeyCHZYMHKDDBZIFP-UHFFFAOYSA-N
XLogP2.55
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677980
methyl 1-ethyl-4-[2-[ethylcarbamoyl(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677978
methyl 4-[2-[ethylcarbamoyl(3-methoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677063
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666742
methyl 1-ethyl-4-[2-[(2-methoxyacetyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42666706
methyl 1-ethyl-3,5-dimethyl-4-[2-[3-methylbutyl(propanoyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677871
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-[2-[cyclobutanecarbonyl(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677867
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(propyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42679526
methyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677690

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42677966) is methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(CCCOC)C(=O)NC(C)C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is CHZYMHKDDBZIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-8-23-15(5)17(14(4)18(23)19(25)28-7)16(24)12-22(10-9-11-27-6)20(26)21-13(2)3/h13H,8-12H2,1-7H3,(H,21,26).
What are the key properties of methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[2-[3-methoxypropyl(propan-2-ylcarbamoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).