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

C32H29N3O4 — CID 6700159

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

N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6700159) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6700159
• Molecular Formula: C32H29N3O4
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.22
• IUPAC Name: N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc([C@H]2O[C@@H](Cn3cnc4ccccc43)C[C@@H](c3ccc(CO)cc3)O2)c1)c1ccccc1
• InChI: InChI=1S/C32H29N3O4/c36-20-22-13-15-23(16-14-22)30-18-27(19-35-21-33-28-11-4-5-12-29(28)35)38-32(39-30)25-9-6-10-26(17-25)34-31(37)24-7-2-1-3-8-24/h1-17,21,27,30,32,36H,18-20H2,(H,34,37)/t27-,30+,32+/m1/s1
• InChIKey: LDHHMQUKASRIHR-IUAHSIEASA-N
• XLogP: 6.03
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6700159) is N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide is O=C(Nc1cccc([C@H]2O[C@@H](Cn3cnc4ccccc43)C[C@@H](c3ccc(CO)cc3)O2)c1)c1ccccc1.

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

The InChIKey is LDHHMQUKASRIHR-IUAHSIEASA-N. The full InChI is InChI=1S/C32H29N3O4/c36-20-22-13-15-23(16-14-22)30-18-27(19-35-21-33-28-11-4-5-12-29(28)35)38-32(39-30)25-9-6-10-26(17-25)34-31(37)24-7-2-1-3-8-24/h1-17,21,27,30,32,36H,18-20H2,(H,34,37)/t27-,30+,32+/m1/s1.

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

N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 519.60 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6700159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).