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

C34H40N2O7S — CID 6678311

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

8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (PubChem CID 6678311) has the molecular formula C34H40N2O7S and a molecular weight of 620.77 g/mol. Its IUPAC name is 8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• PubChem CID: 6678311
• Molecular Formula: C34H40N2O7S
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.26
• IUPAC Name: 8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• SMILES: CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(NC(=O)CCCCCCC(=O)O)c3)O2)cc1
• InChI: InChI=1S/C34H40N2O7S/c1-23(38)35-27-15-17-30(18-16-27)44-22-29-20-31(25-13-11-24(21-37)12-14-25)43-34(42-29)26-7-6-8-28(19-26)36-32(39)9-4-2-3-5-10-33(40)41/h6-8,11-19,29,31,34,37H,2-5,9-10,20-22H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,31+,34+/m0/s1
• InChIKey: XWGWDFOMFXPOAD-JUERCWOXSA-N
• XLogP: 6.84
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	6.84
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-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The IUPAC name of 8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (CID 6678311) is 8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

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

The canonical SMILES for 8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3cccc(NC(=O)CCCCCCC(=O)O)c3)O2)cc1.

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

The InChIKey is XWGWDFOMFXPOAD-JUERCWOXSA-N. The full InChI is InChI=1S/C34H40N2O7S/c1-23(38)35-27-15-17-30(18-16-27)44-22-29-20-31(25-13-11-24(21-37)12-14-25)43-34(42-29)26-7-6-8-28(19-26)36-32(39)9-4-2-3-5-10-33(40)41/h6-8,11-19,29,31,34,37H,2-5,9-10,20-22H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,31+,34+/m0/s1.

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

8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid has a molecular weight of 620.77 g/mol, XLogP of 6.84, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is sourced from PubChem (CID 6678311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).