[(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C37H40N2O6 — CID 6697306

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

[(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6697306) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is [(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6697306
• Molecular Formula: C37H40N2O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.29
• IUPAC Name: [(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C37H40N2O6/c1-26(43-27(2)41)36(42)38-33-15-9-14-32(20-33)37-44-34(21-35(45-37)31-18-16-30(25-40)17-19-31)24-39(22-28-10-5-3-6-11-28)23-29-12-7-4-8-13-29/h3-20,26,34-35,37,40H,21-25H2,1-2H3,(H,38,42)/t26-,34-,35+,37+/m0/s1
• InChIKey: XLIIEIZMIBSCQF-YIAHTQOYSA-N
• XLogP: 6.32
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6697306) is [(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is XLIIEIZMIBSCQF-YIAHTQOYSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-26(43-27(2)41)36(42)38-33-15-9-14-32(20-33)37-44-34(21-35(45-37)31-18-16-30(25-40)17-19-31)24-39(22-28-10-5-3-6-11-28)23-29-12-7-4-8-13-29/h3-20,26,34-35,37,40H,21-25H2,1-2H3,(H,38,42)/t26-,34-,35+,37+/m0/s1.

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

[(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 608.74 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6697306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).