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

C38H42N2O6 — CID 6678665

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

6-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (PubChem CID 6678665) has the molecular formula C38H42N2O6 and a molecular weight of 622.76 g/mol. Its IUPAC name is 6-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• PubChem CID: 6678665
• Molecular Formula: C38H42N2O6
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.30
• IUPAC Name: 6-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)Nc1cccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C38H42N2O6/c41-27-30-18-20-31(21-19-30)35-23-34(26-40(24-28-10-3-1-4-11-28)25-29-12-5-2-6-13-29)45-38(46-35)32-14-9-15-33(22-32)39-36(42)16-7-8-17-37(43)44/h1-6,9-15,18-22,34-35,38,41H,7-8,16-17,23-27H2,(H,39,42)(H,43,44)/t34-,35+,38+/m0/s1
• InChIKey: GPJUULOKFXSGIF-FACBKIGESA-N
• XLogP: 7.01
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (CID 6678665) is 6-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

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

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

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

The InChIKey is GPJUULOKFXSGIF-FACBKIGESA-N. The full InChI is InChI=1S/C38H42N2O6/c41-27-30-18-20-31(21-19-30)35-23-34(26-40(24-28-10-3-1-4-11-28)25-29-12-5-2-6-13-29)45-38(46-35)32-14-9-15-33(22-32)39-36(42)16-7-8-17-37(43)44/h1-6,9-15,18-22,34-35,38,41H,7-8,16-17,23-27H2,(H,39,42)(H,43,44)/t34-,35+,38+/m0/s1.

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

6-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid has a molecular weight of 622.76 g/mol, XLogP of 7.01, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is sourced from PubChem (CID 6678665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).