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

C46H44N2O4 — CID 6702843

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

N-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6702843) has the molecular formula C46H44N2O4 and a molecular weight of 688.87 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6702843
• Molecular Formula: C46H44N2O4
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.33
• IUPAC Name: N-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1cccc(-c2ccc([C@H]3O[C@@H](CN(Cc4ccccc4)Cc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)c1ccccc1
• InChI: InChI=1S/C46H44N2O4/c49-33-36-19-21-39(22-20-36)44-28-43(32-48(30-34-11-4-1-5-12-34)31-35-13-6-2-7-14-35)51-46(52-44)41-25-23-38(24-26-41)42-18-10-15-37(27-42)29-47-45(50)40-16-8-3-9-17-40/h1-27,43-44,46,49H,28-33H2,(H,47,50)/t43-,44+,46+/m1/s1
• InChIKey: VNJWEUPEPKGCBM-CTJUPWANSA-N
• XLogP: 9.02
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6702843) is N-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1cccc(-c2ccc([C@H]3O[C@@H](CN(Cc4ccccc4)Cc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)c1ccccc1.

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

The InChIKey is VNJWEUPEPKGCBM-CTJUPWANSA-N. The full InChI is InChI=1S/C46H44N2O4/c49-33-36-19-21-39(22-20-36)44-28-43(32-48(30-34-11-4-1-5-12-34)31-35-13-6-2-7-14-35)51-46(52-44)41-25-23-38(24-26-41)42-18-10-15-37(27-42)29-47-45(50)40-16-8-3-9-17-40/h1-27,43-44,46,49H,28-33H2,(H,47,50)/t43-,44+,46+/m1/s1.

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

N-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 688.87 g/mol, XLogP of 9.02, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6702843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).