2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide

C30H39ClN4O2 — CID 4006632

About 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide

2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide (PubChem CID 4006632) has the molecular formula C30H39ClN4O2 and a molecular weight of 523.12 g/mol. Its IUPAC name is 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 4006632
• Molecular Formula: C30H39ClN4O2
• Molecular Weight: 523.12 g/mol
• Exact Mass: 522.28
• IUPAC Name: 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C30H39ClN4O2/c1-6-24(5)35(30(37)32-26-13-9-11-23(4)17-26)21-29(36)34(18-22(2)3)20-27-14-10-16-33(27)19-25-12-7-8-15-28(25)31/h7-17,22,24H,6,18-21H2,1-5H3,(H,32,37)
• InChIKey: RIPGTVXBUYNXAY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide (CID 4006632) is 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide is CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)C(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?

The InChIKey is RIPGTVXBUYNXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O2/c1-6-24(5)35(30(37)32-26-13-9-11-23(4)17-26)21-29(36)34(18-22(2)3)20-27-14-10-16-33(27)19-25-12-7-8-15-28(25)31/h7-17,22,24H,6,18-21H2,1-5H3,(H,32,37).

What are the key properties of 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?

2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide has a molecular weight of 523.12 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 4006632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).