2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide

C32H41ClN4O2 — CID 3523130

About 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide

2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide (PubChem CID 3523130) has the molecular formula C32H41ClN4O2 and a molecular weight of 549.16 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
• PubChem CID: 3523130
• Molecular Formula: C32H41ClN4O2
• Molecular Weight: 549.16 g/mol
• Exact Mass: 548.29
• IUPAC Name: 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C32H41ClN4O2/c1-3-25(2)36(32(39)34-21-26-13-6-4-7-14-26)24-31(38)37(28-16-8-5-9-17-28)23-29-18-12-20-35(29)22-27-15-10-11-19-30(27)33/h4,6-7,10-15,18-20,25,28H,3,5,8-9,16-17,21-24H2,1-2H3,(H,34,39)
• InChIKey: HCQYOZGYHGUEHC-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.16
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?

The IUPAC name of 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide (CID 3523130) is 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide.

What is the SMILES notation for 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?

The canonical SMILES for 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide is CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)NCc1ccccc1.

What is the InChIKey of 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?

The InChIKey is HCQYOZGYHGUEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O2/c1-3-25(2)36(32(39)34-21-26-13-6-4-7-14-26)24-31(38)37(28-16-8-5-9-17-28)23-29-18-12-20-35(29)22-27-15-10-11-19-30(27)33/h4,6-7,10-15,18-20,25,28H,3,5,8-9,16-17,21-24H2,1-2H3,(H,34,39).

What are the key properties of 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?

2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide has a molecular weight of 549.16 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide is sourced from PubChem (CID 3523130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).