2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid

C27H31N3O6S2 — CID 57340478

About 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid

2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid (PubChem CID 57340478) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid
• PubChem CID: 57340478
• Molecular Formula: C27H31N3O6S2
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.17
• IUPAC Name: 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid
• SMILES: CCCSc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
• InChI: InChI=1S/C27H31N3O6S2/c1-2-14-37-27-30-21-11-10-19(16-22(21)38-27)29-24(32)12-13-28-23(31)5-3-4-17-6-8-18(9-7-17)15-20(25(33)34)26(35)36/h6-11,16,20H,2-5,12-15H2,1H3,(H,28,31)(H,29,32)(H,33,34)(H,35,36)
• InChIKey: DHKHILIBZATWFN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 145.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid?

The IUPAC name of 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid (CID 57340478) is 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid.

What is the SMILES notation for 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid?

The canonical SMILES for 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid is CCCSc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1.

What is the InChIKey of 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid?

The InChIKey is DHKHILIBZATWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-2-14-37-27-30-21-11-10-19(16-22(21)38-27)29-24(32)12-13-28-23(31)5-3-4-17-6-8-18(9-7-17)15-20(25(33)34)26(35)36/h6-11,16,20H,2-5,12-15H2,1H3,(H,28,31)(H,29,32)(H,33,34)(H,35,36).

What are the key properties of 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid?

2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid has a molecular weight of 557.69 g/mol, XLogP of 4.59, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-oxo-4-[[3-oxo-3-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]amino]butyl]phenyl]methyl]propanedioic acid is sourced from PubChem (CID 57340478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).