6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide

C35H44N2O6S — CID 4583030

About 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide

6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (PubChem CID 4583030) has the molecular formula C35H44N2O6S and a molecular weight of 620.81 g/mol. Its IUPAC name is 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• PubChem CID: 4583030
• Molecular Formula: C35H44N2O6S
• Molecular Weight: 620.81 g/mol
• Exact Mass: 620.29
• IUPAC Name: 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
• SMILES: COc1ccccc1SCC1OC(c2ccc(CNC(=O)CCCCCNC(C)=O)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C35H44N2O6S/c1-24-31(23-44-32-10-7-6-9-30(32)41-3)42-35(43-34(24)28-16-14-27(22-38)15-17-28)29-18-12-26(13-19-29)21-37-33(40)11-5-4-8-20-36-25(2)39/h6-7,9-10,12-19,24,31,34-35,38H,4-5,8,11,20-23H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: KBBBYAISMQZCAH-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.81
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide (CID 4583030) is 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is COc1ccccc1SCC1OC(c2ccc(CNC(=O)CCCCCNC(C)=O)cc2)OC(c2ccc(CO)cc2)C1C.

What is the InChIKey of 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

The InChIKey is KBBBYAISMQZCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O6S/c1-24-31(23-44-32-10-7-6-9-30(32)41-3)42-35(43-34(24)28-16-14-27(22-38)15-17-28)29-18-12-26(13-19-29)21-37-33(40)11-5-4-8-20-36-25(2)39/h6-7,9-10,12-19,24,31,34-35,38H,4-5,8,11,20-23H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide?

6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide has a molecular weight of 620.81 g/mol, XLogP of 6.08, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide is sourced from PubChem (CID 4583030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).