N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide

C39H43N5O5 — CID 6673345

About N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide

N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 6673345) has the molecular formula C39H43N5O5 and a molecular weight of 661.80 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 6673345
• Molecular Formula: C39H43N5O5
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.33
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc([C@H]2O[C@@H](Cn3cnc4ccccc43)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C39H43N5O5/c40-32-12-5-6-13-33(32)43-38(47)17-4-2-1-3-16-37(46)42-30-11-9-10-29(22-30)39-48-31(24-44-26-41-34-14-7-8-15-35(34)44)23-36(49-39)28-20-18-27(25-45)19-21-28/h5-15,18-22,26,31,36,39,45H,1-4,16-17,23-25,40H2,(H,42,46)(H,43,47)/t31-,36+,39+/m1/s1
• InChIKey: XHZRNWFSAAPIKD-SFIVIJABSA-N
• XLogP: 7.27
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 6673345) is N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc([C@H]2O[C@@H](Cn3cnc4ccccc43)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The InChIKey is XHZRNWFSAAPIKD-SFIVIJABSA-N. The full InChI is InChI=1S/C39H43N5O5/c40-32-12-5-6-13-33(32)43-38(47)17-4-2-1-3-16-37(46)42-30-11-9-10-29(22-30)39-48-31(24-44-26-41-34-14-7-8-15-35(34)44)23-36(49-39)28-20-18-27(25-45)19-21-28/h5-15,18-22,26,31,36,39,45H,1-4,16-17,23-25,40H2,(H,42,46)(H,43,47)/t31-,36+,39+/m1/s1.

What are the key properties of N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 661.80 g/mol, XLogP of 7.27, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 6673345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).