8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid

C41H46N2O7S — CID 4994397

About 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid

8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 4994397) has the molecular formula C41H46N2O7S and a molecular weight of 710.89 g/mol. Its IUPAC name is 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 4994397
• Molecular Formula: C41H46N2O7S
• Molecular Weight: 710.89 g/mol
• Exact Mass: 710.30
• IUPAC Name: 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(-c4cccc(CNC(=O)CCCCCCC(=O)O)c4)c3)O2)cc1
• InChI: InChI=1S/C41H46N2O7S/c1-28(45)43-35-18-20-37(21-19-35)51-27-36-24-38(31-16-14-29(26-44)15-17-31)50-41(49-36)34-11-7-10-33(23-34)32-9-6-8-30(22-32)25-42-39(46)12-4-2-3-5-13-40(47)48/h6-11,14-23,36,38,41,44H,2-5,12-13,24-27H2,1H3,(H,42,46)(H,43,45)(H,47,48)
• InChIKey: RMPIYFLZTJKDBU-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.89
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
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 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid (CID 4994397) is 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(-c4cccc(CNC(=O)CCCCCCC(=O)O)c4)c3)O2)cc1.

What is the InChIKey of 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The InChIKey is RMPIYFLZTJKDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O7S/c1-28(45)43-35-18-20-37(21-19-35)51-27-36-24-38(31-16-14-29(26-44)15-17-31)50-41(49-36)34-11-7-10-33(23-34)32-9-6-8-30(22-32)25-42-39(46)12-4-2-3-5-13-40(47)48/h6-11,14-23,36,38,41,44H,2-5,12-13,24-27H2,1H3,(H,42,46)(H,43,45)(H,47,48).

What are the key properties of 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 710.89 g/mol, XLogP of 8.18, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 4994397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).