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

C40H37N3O4 — CID 6689061

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

N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6689061) has the molecular formula C40H37N3O4 and a molecular weight of 623.75 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6689061
• Molecular Formula: C40H37N3O4
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.28
• IUPAC Name: N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: C[C@@H]1[C@H](Cn2cnc3ccccc32)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C40H37N3O4/c1-27-37(24-43-26-42-35-13-7-8-14-36(35)43)46-40(47-38(27)30-17-15-28(25-44)16-18-30)32-21-19-29(20-22-32)34-12-6-5-11-33(34)23-41-39(45)31-9-3-2-4-10-31/h2-22,26-27,37-38,40,44H,23-25H2,1H3,(H,41,45)/t27-,37+,38+,40+/m1/s1
• InChIKey: PAXUESBKHYDXFI-JDVVXDAJSA-N
• XLogP: 7.62
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6689061) is N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is C[C@@H]1[C@H](Cn2cnc3ccccc32)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is PAXUESBKHYDXFI-JDVVXDAJSA-N. The full InChI is InChI=1S/C40H37N3O4/c1-27-37(24-43-26-42-35-13-7-8-14-36(35)43)46-40(47-38(27)30-17-15-28(25-44)16-18-30)32-21-19-29(20-22-32)34-12-6-5-11-33(34)23-41-39(45)31-9-3-2-4-10-31/h2-22,26-27,37-38,40,44H,23-25H2,1H3,(H,41,45)/t27-,37+,38+,40+/m1/s1.

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

N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 623.75 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6689061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).