4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C40H43NO8S — CID 4240201

About 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4240201) has the molecular formula C40H43NO8S and a molecular weight of 697.85 g/mol. Its IUPAC name is 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4240201
• Molecular Formula: C40H43NO8S
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.27
• IUPAC Name: 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccc(C(=O)O)cc4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C40H43NO8S/c42-25-27-10-12-30(13-11-27)36-23-34(26-50-35-20-18-31(19-21-35)39(46)47)48-40(49-36)32-16-14-29(15-17-32)33-7-5-6-28(22-33)24-41-37(43)8-3-1-2-4-9-38(44)45/h5-7,10-22,34,36,40,42H,1-4,8-9,23-26H2,(H,41,43)(H,44,45)(H,46,47)
• InChIKey: AXSJAKAWIQPFON-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	7.92
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-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4240201) is 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccc(C(=O)O)cc4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is AXSJAKAWIQPFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43NO8S/c42-25-27-10-12-30(13-11-27)36-23-34(26-50-35-20-18-31(19-21-35)39(46)47)48-40(49-36)32-16-14-29(15-17-32)33-7-5-6-28(22-33)24-41-37(43)8-3-1-2-4-9-38(44)45/h5-7,10-22,34,36,40,42H,1-4,8-9,23-26H2,(H,41,43)(H,44,45)(H,46,47).

What are the key properties of 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 697.85 g/mol, XLogP of 7.92, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4240201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).