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

C44H48N4O5 — CID 6678679

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

N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6678679) has the molecular formula C44H48N4O5 and a molecular weight of 712.89 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 6678679
• Molecular Formula: C44H48N4O5
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.36
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C44H48N4O5/c45-39-15-7-8-16-40(39)47-43(51)18-10-9-17-42(50)46-37-25-23-36(24-26-37)44-52-38(27-41(53-44)35-21-19-34(31-49)20-22-35)30-48(28-32-11-3-1-4-12-32)29-33-13-5-2-6-14-33/h1-8,11-16,19-26,38,41,44,49H,9-10,17-18,27-31,45H2,(H,46,50)(H,47,51)/t38-,41+,44+/m0/s1
• InChIKey: FOVPEIKLQYRNDQ-VWAQWAEUSA-N
• XLogP: 8.15
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6678679) is N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is FOVPEIKLQYRNDQ-VWAQWAEUSA-N. The full InChI is InChI=1S/C44H48N4O5/c45-39-15-7-8-16-40(39)47-43(51)18-10-9-17-42(50)46-37-25-23-36(24-26-37)44-52-38(27-41(53-44)35-21-19-34(31-49)20-22-35)30-48(28-32-11-3-1-4-12-32)29-33-13-5-2-6-14-33/h1-8,11-16,19-26,38,41,44,49H,9-10,17-18,27-31,45H2,(H,46,50)(H,47,51)/t38-,41+,44+/m0/s1.

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

N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 712.89 g/mol, XLogP of 8.15, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6678679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).