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

C38H38N2O4 — CID 6702689

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

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6702689) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6702689
• Molecular Formula: C38H38N2O4
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.28
• IUPAC Name: N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: C[C@H](c1ccc2ccccc2c1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3ccccc3)c2)O1
• InChI: InChI=1S/C38H38N2O4/c1-26(31-20-19-28-9-6-7-12-32(28)21-31)40(2)24-35-23-36(29-17-15-27(25-41)16-18-29)44-38(43-35)33-13-8-14-34(22-33)39-37(42)30-10-4-3-5-11-30/h3-22,26,35-36,38,41H,23-25H2,1-2H3,(H,39,42)/t26-,35-,36+,38+/m1/s1
• InChIKey: BWSMSOBKSAXTSP-WFFCGFDTSA-N
• XLogP: 7.82
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6702689) is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is C[C@H](c1ccc2ccccc2c1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3ccccc3)c2)O1.

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

The InChIKey is BWSMSOBKSAXTSP-WFFCGFDTSA-N. The full InChI is InChI=1S/C38H38N2O4/c1-26(31-20-19-28-9-6-7-12-32(28)21-31)40(2)24-35-23-36(29-17-15-27(25-41)16-18-29)44-38(43-35)33-13-8-14-34(22-33)39-37(42)30-10-4-3-5-11-30/h3-22,26,35-36,38,41H,23-25H2,1-2H3,(H,39,42)/t26-,35-,36+,38+/m1/s1.

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

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 586.73 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6702689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).