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

C32H41ClN4O3 — CID 42769487

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

2-[butan-2-yl-[(2-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide (PubChem CID 42769487) has the molecular formula C32H41ClN4O3 and a molecular weight of 565.16 g/mol. Its IUPAC name is 2-[butan-2-yl-[(2-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-[(2-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
• PubChem CID: 42769487
• Molecular Formula: C32H41ClN4O3
• Molecular Weight: 565.16 g/mol
• Exact Mass: 564.29
• IUPAC Name: 2-[butan-2-yl-[(2-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C32H41ClN4O3/c1-4-24(2)36(32(39)34-29-18-10-11-19-30(29)40-3)23-31(38)37(26-14-6-5-7-15-26)22-27-16-12-20-35(27)21-25-13-8-9-17-28(25)33/h8-13,16-20,24,26H,4-7,14-15,21-23H2,1-3H3,(H,34,39)
• InChIKey: SMOYJJPLJBLAKO-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[butan-2-yl-[(2-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide (CID 42769487) is 2-[butan-2-yl-[(2-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide.

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

The canonical SMILES for 2-[butan-2-yl-[(2-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide is CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)Nc1ccccc1OC.

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

The InChIKey is SMOYJJPLJBLAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O3/c1-4-24(2)36(32(39)34-29-18-10-11-19-30(29)40-3)23-31(38)37(26-14-6-5-7-15-26)22-27-16-12-20-35(27)21-25-13-8-9-17-28(25)33/h8-13,16-20,24,26H,4-7,14-15,21-23H2,1-3H3,(H,34,39).

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

2-[butan-2-yl-[(2-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide has a molecular weight of 565.16 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-[(2-methoxyphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide is sourced from PubChem (CID 42769487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).