N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C42H44N2O5 — CID 6696469

About N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6696469) has the molecular formula C42H44N2O5 and a molecular weight of 656.82 g/mol. Its IUPAC name is N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6696469
• Molecular Formula: C42H44N2O5
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.33
• IUPAC Name: N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)O1
• InChI: InChI=1S/C42H44N2O5/c1-29(40(46)34-11-5-3-6-12-34)44(2)27-38-25-39(33-18-16-30(28-45)17-19-33)49-42(48-38)36-22-20-32(21-23-36)37-15-9-10-31(24-37)26-43-41(47)35-13-7-4-8-14-35/h3-24,29,38-40,42,45-46H,25-28H2,1-2H3,(H,43,47)/t29-,38+,39-,40-,42-/m1/s1
• InChIKey: NCWUIJBRBFMWLK-RXYISVINSA-N
• XLogP: 7.38
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6696469) is N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)O1.

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

The InChIKey is NCWUIJBRBFMWLK-RXYISVINSA-N. The full InChI is InChI=1S/C42H44N2O5/c1-29(40(46)34-11-5-3-6-12-34)44(2)27-38-25-39(33-18-16-30(28-45)17-19-33)49-42(48-38)36-22-20-32(21-23-36)37-15-9-10-31(24-37)26-43-41(47)35-13-7-4-8-14-35/h3-24,29,38-40,42,45-46H,25-28H2,1-2H3,(H,43,47)/t29-,38+,39-,40-,42-/m1/s1.

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

N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 656.82 g/mol, XLogP of 7.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6696469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).