4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C34H40N2O7S — CID 6684755

About 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6684755) has the molecular formula C34H40N2O7S and a molecular weight of 620.77 g/mol. Its IUPAC name is 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6684755
• Molecular Formula: C34H40N2O7S
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.26
• IUPAC Name: 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC(=O)NCCCCCC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(C(=O)O)cc3)O2)c1
• InChI: InChI=1S/C34H40N2O7S/c1-22-30(21-44-29-16-14-26(15-17-29)33(40)41)42-34(43-32(22)25-12-10-24(20-37)11-13-25)27-7-6-8-28(19-27)36-31(39)9-4-3-5-18-35-23(2)38/h6-8,10-17,19,22,30,32,34,37H,3-5,9,18,20-21H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t22-,30+,32?,34+/m0/s1
• InChIKey: QTLHVTLVKWQWDX-HUBPVFDGSA-N
• XLogP: 6.10
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	6.10
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 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6684755) is 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)NCCCCCC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(C(=O)O)cc3)O2)c1.

What is the InChIKey of 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is QTLHVTLVKWQWDX-HUBPVFDGSA-N. The full InChI is InChI=1S/C34H40N2O7S/c1-22-30(21-44-29-16-14-26(15-17-29)33(40)41)42-34(43-32(22)25-12-10-24(20-37)11-13-25)27-7-6-8-28(19-27)36-31(39)9-4-3-5-18-35-23(2)38/h6-8,10-17,19,22,30,32,34,37H,3-5,9,18,20-21H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t22-,30+,32?,34+/m0/s1.

What are the key properties of 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 620.77 g/mol, XLogP of 6.10, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S,5R,6R)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6684755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).