N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide

C35H41N3O4 — CID 3638682

About N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide

N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 3638682) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 3638682
• Molecular Formula: C35H41N3O4
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.31
• IUPAC Name: N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide
• SMILES: CCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C35H41N3O4/c1-3-4-20-37(35(40)28-42-27-30-15-9-6-10-16-30)26-34(39)38(23-29-13-7-5-8-14-29)25-32-18-12-21-36(32)24-31-17-11-19-33(22-31)41-2/h5-19,21-22H,3-4,20,23-28H2,1-2H3
• InChIKey: OLOLATYOENQBPS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 3638682) is N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)COCc1ccccc1.

What is the InChIKey of N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The InChIKey is OLOLATYOENQBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-3-4-20-37(35(40)28-42-27-30-15-9-6-10-16-30)26-34(39)38(23-29-13-7-5-8-14-29)25-32-18-12-21-36(32)24-31-17-11-19-33(22-31)41-2/h5-19,21-22H,3-4,20,23-28H2,1-2H3.

What are the key properties of N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 567.73 g/mol, XLogP of 5.92, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 3638682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).