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

C32H35NO8S — CID 6674297

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

4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6674297) has the molecular formula C32H35NO8S and a molecular weight of 593.70 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6674297
• Molecular Formula: C32H35NO8S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.21
• IUPAC Name: 4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)CCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H35NO8S/c34-19-22-7-9-23(10-8-22)28-17-26(20-42-27-15-13-24(14-16-27)31(38)39)40-32(41-28)25-11-5-21(6-12-25)18-33-29(35)3-1-2-4-30(36)37/h5-16,26,28,32,34H,1-4,17-20H2,(H,33,35)(H,36,37)(H,38,39)/t26-,28+,32+/m1/s1
• InChIKey: UHFJPOIINAIDQB-LNGZGTQPSA-N
• XLogP: 5.48
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.48
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-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6674297) is 4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)CCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is UHFJPOIINAIDQB-LNGZGTQPSA-N. The full InChI is InChI=1S/C32H35NO8S/c34-19-22-7-9-23(10-8-22)28-17-26(20-42-27-15-13-24(14-16-27)31(38)39)40-32(41-28)25-11-5-21(6-12-25)18-33-29(35)3-1-2-4-30(36)37/h5-16,26,28,32,34H,1-4,17-20H2,(H,33,35)(H,36,37)(H,38,39)/t26-,28+,32+/m1/s1.

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

4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 593.70 g/mol, XLogP of 5.48, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,6S)-2-[4-[(5-carboxypentanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6674297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).