2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide

C37H38N2O6S — CID 6680337

About 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide

2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide (PubChem CID 6680337) has the molecular formula C37H38N2O6S and a molecular weight of 638.79 g/mol. Its IUPAC name is 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide
• PubChem CID: 6680337
• Molecular Formula: C37H38N2O6S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.25
• IUPAC Name: 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide
• SMILES: CC(=O)Nc1ccc(SC[C@H]2OC(c3ccc(CC(=O)Nc4cccc(C(C)=O)c4)cc3)OC(c3ccc(CO)cc3)[C@H]2C)cc1
• InChI: InChI=1S/C37H38N2O6S/c1-23-34(22-46-33-17-15-31(16-18-33)38-25(3)42)44-37(45-36(23)28-11-9-27(21-40)10-12-28)29-13-7-26(8-14-29)19-35(43)39-32-6-4-5-30(20-32)24(2)41/h4-18,20,23,34,36-37,40H,19,21-22H2,1-3H3,(H,38,42)(H,39,43)/t23-,34+,36?,37?/m0/s1
• InChIKey: LKPUIWWKVPNUGK-WTLDVEBASA-N
• XLogP: 7.10
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide?

The IUPAC name of 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide (CID 6680337) is 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide?

The canonical SMILES for 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide is CC(=O)Nc1ccc(SC[C@H]2OC(c3ccc(CC(=O)Nc4cccc(C(C)=O)c4)cc3)OC(c3ccc(CO)cc3)[C@H]2C)cc1.

What is the InChIKey of 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide?

The InChIKey is LKPUIWWKVPNUGK-WTLDVEBASA-N. The full InChI is InChI=1S/C37H38N2O6S/c1-23-34(22-46-33-17-15-31(16-18-33)38-25(3)42)44-37(45-36(23)28-11-9-27(21-40)10-12-28)29-13-7-26(8-14-29)19-35(43)39-32-6-4-5-30(20-32)24(2)41/h4-18,20,23,34,36-37,40H,19,21-22H2,1-3H3,(H,38,42)(H,39,43)/t23-,34+,36?,37?/m0/s1.

What are the key properties of 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide?

2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide has a molecular weight of 638.79 g/mol, XLogP of 7.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide is sourced from PubChem (CID 6680337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).