N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide

C25H37N3O2 — CID 7216163

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide (PubChem CID 7216163) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide
• PubChem CID: 7216163
• Molecular Formula: C25H37N3O2
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.29
• IUPAC Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide
• SMILES: CCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)[C@H](C)CC
• InChI: InChI=1S/C25H37N3O2/c1-5-7-9-16-24(29)28(21(3)6-2)20-25(30)27(18-22-13-10-8-11-14-22)19-23-15-12-17-26(23)4/h8,10-15,17,21H,5-7,9,16,18-20H2,1-4H3/t21-/m1/s1
• InChIKey: SMLOPGPDKDSZOX-OAQYLSRUSA-N
• XLogP: 4.76
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide?

The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide (CID 7216163) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide.

What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide?

The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide is CCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)[C@H](C)CC.

What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide?

The InChIKey is SMLOPGPDKDSZOX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-5-7-9-16-24(29)28(21(3)6-2)20-25(30)27(18-22-13-10-8-11-14-22)19-23-15-12-17-26(23)4/h8,10-15,17,21H,5-7,9,16,18-20H2,1-4H3/t21-/m1/s1.

What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide?

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide has a molecular weight of 411.59 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide is sourced from PubChem (CID 7216163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).