2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H25N3O6 — CID 40688476

About 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 40688476) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• PubChem CID: 40688476
• Molecular Formula: C21H25N3O6
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.17
• IUPAC Name: 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• SMILES: CNC(=O)c1ccc(NC(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1
• InChI: InChI=1S/C21H25N3O6/c1-11(2)30-20(27)17-12(3)18(23-13(17)4)21(28)29-10-16(25)24-15-8-6-14(7-9-15)19(26)22-5/h6-9,11,23H,10H2,1-5H3,(H,22,26)(H,24,25)
• InChIKey: BNEIXCFPGNQEEX-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 126.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

The IUPAC name of 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 40688476) is 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

What is the SMILES notation for 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

The canonical SMILES for 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CNC(=O)c1ccc(NC(=O)COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1.

What is the InChIKey of 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

The InChIKey is BNEIXCFPGNQEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-11(2)30-20(27)17-12(3)18(23-13(17)4)21(28)29-10-16(25)24-15-8-6-14(7-9-15)19(26)22-5/h6-9,11,23H,10H2,1-5H3,(H,22,26)(H,24,25).

What are the key properties of 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?

2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 415.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 40688476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).