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

C37H34N2O4S — CID 6693984

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

N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6693984) has the molecular formula C37H34N2O4S and a molecular weight of 602.76 g/mol. Its IUPAC name is N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6693984
• Molecular Formula: C37H34N2O4S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.22
• IUPAC Name: N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccccn4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)c1ccccc1
• InChI: InChI=1S/C37H34N2O4S/c40-24-26-15-17-28(18-16-26)34-22-33(25-44-35-14-4-5-19-38-35)42-37(43-34)32-13-7-12-31(21-32)30-11-6-8-27(20-30)23-39-36(41)29-9-2-1-3-10-29/h1-21,33-34,37,40H,22-25H2,(H,39,41)/t33-,34+,37+/m0/s1
• InChIKey: WUERDTZPPLVEJM-YTFBDJPQSA-N
• XLogP: 7.51
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6693984) is N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccccn4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)c1ccccc1.

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

The InChIKey is WUERDTZPPLVEJM-YTFBDJPQSA-N. The full InChI is InChI=1S/C37H34N2O4S/c40-24-26-15-17-28(18-16-26)34-22-33(25-44-35-14-4-5-19-38-35)42-37(43-34)32-13-7-12-31(21-32)30-11-6-8-27(20-30)23-39-36(41)29-9-2-1-3-10-29/h1-21,33-34,37,40H,22-25H2,(H,39,41)/t33-,34+,37+/m0/s1.

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

N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 602.76 g/mol, XLogP of 7.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6693984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).