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

C45H44N2O4 — CID 6702755

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

N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6702755) has the molecular formula C45H44N2O4 and a molecular weight of 676.86 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6702755
• Molecular Formula: C45H44N2O4
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.33
• IUPAC Name: N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: C[C@H](c1ccc2ccccc2c1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)O1
• InChI: InChI=1S/C45H44N2O4/c1-31(38-25-20-33-10-6-7-13-39(33)26-38)47(2)29-41-27-43(35-18-16-32(30-48)17-19-35)51-45(50-41)37-23-21-34(22-24-37)42-15-9-8-14-40(42)28-46-44(49)36-11-4-3-5-12-36/h3-26,31,41,43,45,48H,27-30H2,1-2H3,(H,46,49)/t31-,41-,43+,45+/m1/s1
• InChIKey: QYXHNLWYENOSFY-DFGKUKPPSA-N
• XLogP: 9.17
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6702755) is N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is C[C@H](c1ccc2ccccc2c1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)O1.

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

The InChIKey is QYXHNLWYENOSFY-DFGKUKPPSA-N. The full InChI is InChI=1S/C45H44N2O4/c1-31(38-25-20-33-10-6-7-13-39(33)26-38)47(2)29-41-27-43(35-18-16-32(30-48)17-19-35)51-45(50-41)37-23-21-34(22-24-37)42-15-9-8-14-40(42)28-46-44(49)36-11-4-3-5-12-36/h3-26,31,41,43,45,48H,27-30H2,1-2H3,(H,46,49)/t31-,41-,43+,45+/m1/s1.

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

N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 676.86 g/mol, XLogP of 9.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6702755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).