N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide

C36H43N3O2 — CID 4253983

About N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide (PubChem CID 4253983) has the molecular formula C36H43N3O2 and a molecular weight of 549.76 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide
• PubChem CID: 4253983
• Molecular Formula: C36H43N3O2
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.34
• IUPAC Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C36H43N3O2/c1-28(2)23-39(35(41)31-18-20-32(21-19-31)36(3,4)5)27-34(40)38(25-30-15-10-7-11-16-30)26-33-17-12-22-37(33)24-29-13-8-6-9-14-29/h6-22,28H,23-27H2,1-5H3
• InChIKey: ZYAZEAOYOWTMKE-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide (CID 4253983) is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide?

The InChIKey is ZYAZEAOYOWTMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O2/c1-28(2)23-39(35(41)31-18-20-32(21-19-31)36(3,4)5)27-34(40)38(25-30-15-10-7-11-16-30)26-33-17-12-22-37(33)24-29-13-8-6-9-14-29/h6-22,28H,23-27H2,1-5H3.

What are the key properties of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide?

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide has a molecular weight of 549.76 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4253983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).