N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide

C40H49N5O7 — CID 57233548

About N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide

N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide (PubChem CID 57233548) has the molecular formula C40H49N5O7 and a molecular weight of 711.86 g/mol. Its IUPAC name is N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
• PubChem CID: 57233548
• Molecular Formula: C40H49N5O7
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.36
• IUPAC Name: N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
• SMILES: COc1cccc(C(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)CNC(=O)c2cc(OC)c(OC)c(OC)c2C)c1
• InChI: InChI=1S/C40H49N5O7/c1-27-33(23-36(49-3)38(51-5)37(27)50-4)39(47)41-24-29(28-10-8-11-30(22-28)48-2)16-19-43-17-9-18-44(21-20-43)40-42-34-12-6-7-13-35(34)45(40)25-31-14-15-32(26-46)52-31/h6-8,10-15,22-23,29,46H,9,16-21,24-26H2,1-5H3,(H,41,47)
• InChIKey: GPUCZMQLWCNOCG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?

The IUPAC name of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide (CID 57233548) is N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide.

What is the SMILES notation for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?

The canonical SMILES for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide is COc1cccc(C(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)CNC(=O)c2cc(OC)c(OC)c(OC)c2C)c1.

What is the InChIKey of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?

The InChIKey is GPUCZMQLWCNOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O7/c1-27-33(23-36(49-3)38(51-5)37(27)50-4)39(47)41-24-29(28-10-8-11-30(22-28)48-2)16-19-43-17-9-18-44(21-20-43)40-42-34-12-6-7-13-35(34)45(40)25-31-14-15-32(26-46)52-31/h6-8,10-15,22-23,29,46H,9,16-21,24-26H2,1-5H3,(H,41,47).

What are the key properties of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?

N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide has a molecular weight of 711.86 g/mol, XLogP of 5.63, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide is sourced from PubChem (CID 57233548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).