(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid

C34H37N3O7S3 — CID 20577791

About (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid

(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid (PubChem CID 20577791) has the molecular formula C34H37N3O7S3 and a molecular weight of 695.89 g/mol. Its IUPAC name is (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
• PubChem CID: 20577791
• Molecular Formula: C34H37N3O7S3
• Molecular Weight: 695.89 g/mol
• Exact Mass: 695.18
• IUPAC Name: (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
• SMILES: CCCCCCCSc1nc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)C(=O)O)cc2s1
• InChI: InChI=1S/C34H37N3O7S3/c1-2-3-4-5-8-20-45-34-35-28-17-16-25(22-30(28)46-34)47(42,43)36-29(33(40)41)21-23-12-14-24(15-13-23)44-19-9-18-37-31(38)26-10-6-7-11-27(26)32(37)39/h6-7,10-17,22,29,36H,2-5,8-9,18-21H2,1H3,(H,40,41)/t29-/m1/s1
• InChIKey: CGSHFPDPUWULJM-GDLZYMKVSA-N
• XLogP: 6.40
• TPSA: 142.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.89
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?

The IUPAC name of (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid (CID 20577791) is (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?

The canonical SMILES for (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid is CCCCCCCSc1nc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)C(=O)O)cc2s1.

What is the InChIKey of (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?

The InChIKey is CGSHFPDPUWULJM-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H37N3O7S3/c1-2-3-4-5-8-20-45-34-35-28-17-16-25(22-30(28)46-34)47(42,43)36-29(33(40)41)21-23-12-14-24(15-13-23)44-19-9-18-37-31(38)26-10-6-7-11-27(26)32(37)39/h6-7,10-17,22,29,36H,2-5,8-9,18-21H2,1H3,(H,40,41)/t29-/m1/s1.

What are the key properties of (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid?

(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid has a molecular weight of 695.89 g/mol, XLogP of 6.40, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 20577791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).