N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide

C32H40BrN3O2 — CID 5041728

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide (PubChem CID 5041728) has the molecular formula C32H40BrN3O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide
• PubChem CID: 5041728
• Molecular Formula: C32H40BrN3O2
• Molecular Weight: 578.60 g/mol
• Exact Mass: 577.23
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide
• SMILES: CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCC(C)C)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C32H40BrN3O2/c1-4-5-20-35(24-30-12-9-21-34(30)23-28-13-16-29(33)17-14-28)32(38)25-36(22-19-26(2)3)31(37)18-15-27-10-7-6-8-11-27/h6-18,21,26H,4-5,19-20,22-25H2,1-3H3
• InChIKey: BSAIEOKDYWDZFI-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide (CID 5041728) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide.

What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide?

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCC(C)C)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide?

The InChIKey is BSAIEOKDYWDZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O2/c1-4-5-20-35(24-30-12-9-21-34(30)23-28-13-16-29(33)17-14-28)32(38)25-36(22-19-26(2)3)31(37)18-15-27-10-7-6-8-11-27/h6-18,21,26H,4-5,19-20,22-25H2,1-3H3.

What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide?

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide has a molecular weight of 578.60 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 5041728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).