N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide

C27H33N3O2 — CID 7397232

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide (PubChem CID 7397232) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide
• PubChem CID: 7397232
• Molecular Formula: C27H33N3O2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.26
• IUPAC Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide
• SMILES: CC[C@@H](C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C27H33N3O2/c1-5-22(3)30(27(32)24-15-13-21(2)14-16-24)20-26(31)29(18-23-10-7-6-8-11-23)19-25-12-9-17-28(25)4/h6-17,22H,5,18-20H2,1-4H3/t22-/m1/s1
• InChIKey: PODLFTKFQLATHZ-JOCHJYFZSA-N
• XLogP: 4.80
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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]-4-methylbenzamide?

The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide (CID 7397232) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide is CC[C@@H](C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(C)cc1.

What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide?

The InChIKey is PODLFTKFQLATHZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-5-22(3)30(27(32)24-15-13-21(2)14-16-24)20-26(31)29(18-23-10-7-6-8-11-23)19-25-12-9-17-28(25)4/h6-17,22H,5,18-20H2,1-4H3/t22-/m1/s1.

What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide?

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide has a molecular weight of 431.58 g/mol, XLogP of 4.80, 9 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]-4-methylbenzamide is sourced from PubChem (CID 7397232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).