N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

C42H44N2O4 — CID 6686082

About N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6686082) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 6686082
• Molecular Formula: C42H44N2O4
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.33
• IUPAC Name: N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN(Cc3ccccc3)Cc3ccccc3)O2)cc1
• InChI: InChI=1S/C42H44N2O4/c1-30-40(28-44(26-32-11-5-3-6-12-32)27-33-13-7-4-8-14-33)47-42(48-41(30)36-19-17-34(29-45)18-20-36)37-23-21-35(22-24-37)39-16-10-9-15-38(39)25-43-31(2)46/h3-24,30,40-42,45H,25-29H2,1-2H3,(H,43,46)/t30-,40+,41?,42+/m0/s1
• InChIKey: GXLOATFTHPYBHC-WGJYZXLUSA-N
• XLogP: 7.98
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6686082) is N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN(Cc3ccccc3)Cc3ccccc3)O2)cc1.

What is the InChIKey of N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The InChIKey is GXLOATFTHPYBHC-WGJYZXLUSA-N. The full InChI is InChI=1S/C42H44N2O4/c1-30-40(28-44(26-32-11-5-3-6-12-32)27-33-13-7-4-8-14-33)47-42(48-41(30)36-19-17-34(29-45)18-20-36)37-23-21-35(22-24-37)39-16-10-9-15-38(39)25-43-31(2)46/h3-24,30,40-42,45H,25-29H2,1-2H3,(H,43,46)/t30-,40+,41?,42+/m0/s1.

What are the key properties of N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 640.82 g/mol, XLogP of 7.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6686082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).