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

C40H43NO8S — CID 6677843

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

2-[[(2S,4S,6R)-2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6677843) has the molecular formula C40H43NO8S and a molecular weight of 697.85 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6677843
• Molecular Formula: C40H43NO8S
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.27
• IUPAC Name: 2-[[(2S,4S,6R)-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([C@@H]3O[C@H](CSc4ccccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C40H43NO8S/c42-25-27-14-16-30(17-15-27)35-23-33(26-50-36-11-6-5-10-34(36)39(46)47)48-40(49-35)31-20-18-29(19-21-31)32-9-7-8-28(22-32)24-41-37(43)12-3-1-2-4-13-38(44)45/h5-11,14-22,33,35,40,42H,1-4,12-13,23-26H2,(H,41,43)(H,44,45)(H,46,47)/t33-,35+,40+/m0/s1
• InChIKey: BCURJCPCUPKSHR-IYBPHXCISA-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 2-[[(2S,4S,6R)-2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[(2S,4S,6R)-2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6677843) is 2-[[(2S,4S,6R)-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 2-[[(2S,4S,6R)-2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[(2S,4S,6R)-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([C@@H]3O[C@H](CSc4ccccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is BCURJCPCUPKSHR-IYBPHXCISA-N. The full InChI is InChI=1S/C40H43NO8S/c42-25-27-14-16-30(17-15-27)35-23-33(26-50-36-11-6-5-10-34(36)39(46)47)48-40(49-35)31-20-18-29(19-21-31)32-9-7-8-28(22-32)24-41-37(43)12-3-1-2-4-13-38(44)45/h5-11,14-22,33,35,40,42H,1-4,12-13,23-26H2,(H,41,43)(H,44,45)(H,46,47)/t33-,35+,40+/m0/s1.

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

2-[[(2S,4S,6R)-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 2-[[(2S,4S,6R)-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 6677843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).