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

C39H43N5O5 — CID 6676966

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

N'-(2-aminophenyl)-N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (PubChem CID 6676966) has the molecular formula C39H43N5O5 and a molecular weight of 661.80 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• PubChem CID: 6676966
• Molecular Formula: C39H43N5O5
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.33
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](Cn3cnc4ccccc43)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C39H43N5O5/c40-32-8-4-5-9-33(32)43-38(47)13-3-1-2-12-37(46)41-23-27-14-20-30(21-15-27)39-48-31(24-44-26-42-34-10-6-7-11-35(34)44)22-36(49-39)29-18-16-28(25-45)17-19-29/h4-11,14-21,26,31,36,39,45H,1-3,12-13,22-25,40H2,(H,41,46)(H,43,47)/t31-,36+,39+/m0/s1
• InChIKey: UTWGKNTZSGVGNU-XTVHENIVSA-N
• XLogP: 6.56
• 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	6.56
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-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide (CID 6676966) is N'-(2-aminophenyl)-N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccc([C@@H]2O[C@H](Cn3cnc4ccccc43)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is UTWGKNTZSGVGNU-XTVHENIVSA-N. The full InChI is InChI=1S/C39H43N5O5/c40-32-8-4-5-9-33(32)43-38(47)13-3-1-2-12-37(46)41-23-27-14-20-30(21-15-27)39-48-31(24-44-26-42-34-10-6-7-11-35(34)44)22-36(49-39)29-18-16-28(25-45)17-19-29/h4-11,14-21,26,31,36,39,45H,1-3,12-13,22-25,40H2,(H,41,46)(H,43,47)/t31-,36+,39+/m0/s1.

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

N'-(2-aminophenyl)-N-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide has a molecular weight of 661.80 g/mol, XLogP of 6.56, 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-[[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6676966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).