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

C39H37NO5S — CID 6701083

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

N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6701083) has the molecular formula C39H37NO5S and a molecular weight of 631.79 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6701083
• Molecular Formula: C39H37NO5S
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.24
• IUPAC Name: N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: COc1ccccc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)O1
• InChI: InChI=1S/C39H37NO5S/c1-43-35-12-5-6-13-37(35)46-26-34-23-36(30-16-14-27(25-41)15-17-30)45-39(44-34)32-20-18-29(19-21-32)33-11-7-8-28(22-33)24-40-38(42)31-9-3-2-4-10-31/h2-22,34,36,39,41H,23-26H2,1H3,(H,40,42)/t34-,36+,39+/m1/s1
• InChIKey: MBAILCNEAATGDD-CTZSWFHYSA-N
• XLogP: 8.12
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6701083) is N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is COc1ccccc1SC[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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The InChIKey is MBAILCNEAATGDD-CTZSWFHYSA-N. The full InChI is InChI=1S/C39H37NO5S/c1-43-35-12-5-6-13-37(35)46-26-34-23-36(30-16-14-27(25-41)15-17-30)45-39(44-34)32-20-18-29(19-21-32)33-11-7-8-28(22-33)24-40-38(42)31-9-3-2-4-10-31/h2-22,34,36,39,41H,23-26H2,1H3,(H,40,42)/t34-,36+,39+/m1/s1.

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

N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 631.79 g/mol, XLogP of 8.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6701083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).