2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C23H33BrN4O2 — CID 5238100

About 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 5238100) has the molecular formula C23H33BrN4O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 5238100
• Molecular Formula: C23H33BrN4O2
• Molecular Weight: 477.45 g/mol
• Exact Mass: 476.18
• IUPAC Name: 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C23H33BrN4O2/c1-6-18(4)28(23(30)25-21-12-8-7-11-20(21)24)16-22(29)27(14-17(2)3)15-19-10-9-13-26(19)5/h7-13,17-18H,6,14-16H2,1-5H3,(H,25,30)
• InChIKey: UPRVGPKLMOWGEF-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 5238100) is 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)Nc1ccccc1Br.

What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is UPRVGPKLMOWGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN4O2/c1-6-18(4)28(23(30)25-21-12-8-7-11-20(21)24)16-22(29)27(14-17(2)3)15-19-10-9-13-26(19)5/h7-13,17-18H,6,14-16H2,1-5H3,(H,25,30).

What are the key properties of 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 477.45 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 5238100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).