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

C44H45N5O5 — CID 6676975

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

N'-(2-aminophenyl)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 6676975) has the molecular formula C44H45N5O5 and a molecular weight of 723.87 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 6676975
• Molecular Formula: C44H45N5O5
• Molecular Weight: 723.87 g/mol
• Exact Mass: 723.34
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](Cn4cnc5ccccc54)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C44H45N5O5/c45-37-10-1-2-11-38(37)48-43(52)15-6-5-14-42(51)46-26-31-8-7-9-35(24-31)32-20-22-34(23-21-32)44-53-36(27-49-29-47-39-12-3-4-13-40(39)49)25-41(54-44)33-18-16-30(28-50)17-19-33/h1-4,7-13,16-24,29,36,41,44,50H,5-6,14-15,25-28,45H2,(H,46,51)(H,48,52)/t36-,41+,44+/m0/s1
• InChIKey: BJJYCZJIIWEHEI-MFUISKDRSA-N
• XLogP: 7.84
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.87
LogP ≤ 5	7.84
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-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 6676975) is N'-(2-aminophenyl)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](Cn4cnc5ccccc54)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is BJJYCZJIIWEHEI-MFUISKDRSA-N. The full InChI is InChI=1S/C44H45N5O5/c45-37-10-1-2-11-38(37)48-43(52)15-6-5-14-42(51)46-26-31-8-7-9-35(24-31)32-20-22-34(23-21-32)44-53-36(27-49-29-47-39-12-3-4-13-40(39)49)25-41(54-44)33-18-16-30(28-50)17-19-33/h1-4,7-13,16-24,29,36,41,44,50H,5-6,14-15,25-28,45H2,(H,46,51)(H,48,52)/t36-,41+,44+/m0/s1.

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

N'-(2-aminophenyl)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 723.87 g/mol, XLogP of 7.84, 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-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6676975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).