methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate

C21H27N3O4 — CID 42672830

About methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate

methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 42672830) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
• PubChem CID: 42672830
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1[nH]c(C)c(C(=O)CN(CCc2ccccn2)C(=O)C(C)C)c1C
• InChI: InChI=1S/C21H27N3O4/c1-13(2)20(26)24(11-9-16-8-6-7-10-22-16)12-17(25)18-14(3)19(21(27)28-5)23-15(18)4/h6-8,10,13,23H,9,11-12H2,1-5H3
• InChIKey: BUGQRGVYIQYSRE-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate (CID 42672830) is methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)CN(CCc2ccccn2)C(=O)C(C)C)c1C.

What is the InChIKey of methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?

The InChIKey is BUGQRGVYIQYSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(2)20(26)24(11-9-16-8-6-7-10-22-16)12-17(25)18-14(3)19(21(27)28-5)23-15(18)4/h6-8,10,13,23H,9,11-12H2,1-5H3.

What are the key properties of methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?

methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42672830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).