N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide

C27H41N3O2 — CID 3599226

About N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide

N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide (PubChem CID 3599226) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide
• PubChem CID: 3599226
• Molecular Formula: C27H41N3O2
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.32
• IUPAC Name: N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide
• SMILES: CCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1C)C(C)CC)C(C)CC
• InChI: InChI=1S/C27H41N3O2/c1-7-13-26(31)30(23(6)9-3)20-27(32)29(22(5)8-2)19-25-16-12-17-28(25)18-24-15-11-10-14-21(24)4/h10-12,14-17,22-23H,7-9,13,18-20H2,1-6H3
• InChIKey: JUFKLTWFBQTBHT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide?

The IUPAC name of N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide (CID 3599226) is N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide?

The canonical SMILES for N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide is CCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1C)C(C)CC)C(C)CC.

What is the InChIKey of N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide?

The InChIKey is JUFKLTWFBQTBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-7-13-26(31)30(23(6)9-3)20-27(32)29(22(5)8-2)19-25-16-12-17-28(25)18-24-15-11-10-14-21(24)4/h10-12,14-17,22-23H,7-9,13,18-20H2,1-6H3.

What are the key properties of N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide?

N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide has a molecular weight of 439.64 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 3599226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).