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

C39H45N3O6 — CID 6675069

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

N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide (PubChem CID 6675069) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
• PubChem CID: 6675069
• Molecular Formula: C39H45N3O6
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.33
• IUPAC Name: N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
• SMILES: O=C(CCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C39H45N3O6/c43-28-31-19-21-32(22-20-31)36-24-35(27-42(25-29-11-4-1-5-12-29)26-30-13-6-2-7-14-30)47-39(48-36)33-15-10-16-34(23-33)40-37(44)17-8-3-9-18-38(45)41-46/h1-2,4-7,10-16,19-23,35-36,39,43,46H,3,8-9,17-18,24-28H2,(H,40,44)(H,41,45)/t35-,36+,39+/m1/s1
• InChIKey: WURFFFJHBUZIQV-HAMHMQHYSA-N
• XLogP: 6.82
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	6.82
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide (CID 6675069) is N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide.

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

The canonical SMILES for N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)Nc1cccc([C@H]2O[C@@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)c1)NO.

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

The InChIKey is WURFFFJHBUZIQV-HAMHMQHYSA-N. The full InChI is InChI=1S/C39H45N3O6/c43-28-31-19-21-32(22-20-31)36-24-35(27-42(25-29-11-4-1-5-12-29)26-30-13-6-2-7-14-30)47-39(48-36)33-15-10-16-34(23-33)40-37(44)17-8-3-9-18-38(45)41-46/h1-2,4-7,10-16,19-23,35-36,39,43,46H,3,8-9,17-18,24-28H2,(H,40,44)(H,41,45)/t35-,36+,39+/m1/s1.

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

N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide has a molecular weight of 651.80 g/mol, XLogP of 6.82, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 6675069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).