N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C25H29BrN4O2 — CID 1057043

About N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 1057043) has the molecular formula C25H29BrN4O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 1057043
• Molecular Formula: C25H29BrN4O2
• Molecular Weight: 497.44 g/mol
• Exact Mass: 496.15
• IUPAC Name: N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C25H29BrN4O2/c1-19(2)30(25(32)27-22-12-7-11-21(26)15-22)18-24(31)29(16-20-9-5-4-6-10-20)17-23-13-8-14-28(23)3/h4-15,19H,16-18H2,1-3H3,(H,27,32)
• InChIKey: APSATLCXDRPPLW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.44
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 1057043) is N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1cccc(Br)c1.

What is the InChIKey of N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is APSATLCXDRPPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2/c1-19(2)30(25(32)27-22-12-7-11-21(26)15-22)18-24(31)29(16-20-9-5-4-6-10-20)17-23-13-8-14-28(23)3/h4-15,19H,16-18H2,1-3H3,(H,27,32).

What are the key properties of N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 497.44 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 1057043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).