N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide

C30H38BrFN4O3 — CID 42770192

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide (PubChem CID 42770192) has the molecular formula C30H38BrFN4O3 and a molecular weight of 601.56 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
• PubChem CID: 42770192
• Molecular Formula: C30H38BrFN4O3
• Molecular Weight: 601.56 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
• SMILES: CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C30H38BrFN4O3/c1-3-5-17-35(22-26-10-8-18-34(26)21-24-13-15-25(31)16-14-24)29(37)23-36(19-9-20-39-4-2)30(38)33-28-12-7-6-11-27(28)32/h6-8,10-16,18H,3-5,9,17,19-23H2,1-2H3,(H,33,38)
• InChIKey: ASSZBKKRLQGWRH-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide?

The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide (CID 42770192) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide.

What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide?

The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)C(=O)Nc1ccccc1F.

What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide?

The InChIKey is ASSZBKKRLQGWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrFN4O3/c1-3-5-17-35(22-26-10-8-18-34(26)21-24-13-15-25(31)16-14-24)29(37)23-36(19-9-20-39-4-2)30(38)33-28-12-7-6-11-27(28)32/h6-8,10-16,18H,3-5,9,17,19-23H2,1-2H3,(H,33,38).

What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide?

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide has a molecular weight of 601.56 g/mol, XLogP of 6.53, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 42770192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).