[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate

C28H29N3O5 — CID 16571455

About [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate

[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate (PubChem CID 16571455) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
• PubChem CID: 16571455
• Molecular Formula: C28H29N3O5
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.21
• IUPAC Name: [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
• SMILES: CC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)o2)cc1
• InChI: InChI=1S/C28H29N3O5/c1-17-18(2)31(22-7-5-4-6-8-22)27(23(17)15-29)30-26(33)16-35-28(34)25-14-13-24(36-25)21-11-9-20(10-12-21)19(3)32/h9-14,22H,4-8,16H2,1-3H3,(H,30,33)
• InChIKey: NATWJJTYUZTMHI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 114.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?

The IUPAC name of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate (CID 16571455) is [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate.

What is the SMILES notation for [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?

The canonical SMILES for [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate is CC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)o2)cc1.

What is the InChIKey of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?

The InChIKey is NATWJJTYUZTMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-17-18(2)31(22-7-5-4-6-8-22)27(23(17)15-29)30-26(33)16-35-28(34)25-14-13-24(36-25)21-11-9-20(10-12-21)19(3)32/h9-14,22H,4-8,16H2,1-3H3,(H,30,33).

What are the key properties of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?

[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate is sourced from PubChem (CID 16571455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).