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

C35H38N2O4 — CID 6704448

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

N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6704448) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6704448
• Molecular Formula: C35H38N2O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)c3ccccc3)cc2)O[C@@H]1CN(C)[C@@H](C)c1ccccc1
• InChI: InChI=1S/C35H38N2O4/c1-24-32(22-37(3)25(2)27-10-6-4-7-11-27)40-35(41-33(24)28-16-14-26(23-38)15-17-28)30-18-20-31(21-19-30)36-34(39)29-12-8-5-9-13-29/h4-21,24-25,32-33,35,38H,22-23H2,1-3H3,(H,36,39)/t24-,25-,32+,33?,35+/m0/s1
• InChIKey: YTNNEWDAWOSEQB-AGOPIGSMSA-N
• XLogP: 6.92
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6704448) is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)c3ccccc3)cc2)O[C@@H]1CN(C)[C@@H](C)c1ccccc1.

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

The InChIKey is YTNNEWDAWOSEQB-AGOPIGSMSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-24-32(22-37(3)25(2)27-10-6-4-7-11-27)40-35(41-33(24)28-16-14-26(23-38)15-17-28)30-18-20-31(21-19-30)36-34(39)29-12-8-5-9-13-29/h4-21,24-25,32-33,35,38H,22-23H2,1-3H3,(H,36,39)/t24-,25-,32+,33?,35+/m0/s1.

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

N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 550.70 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6704448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).