2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid

C24H31N3O5S2 — CID 69078344

About 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid

2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid (PubChem CID 69078344) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid.

Molecular Properties

• Compound Name: 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid
• PubChem CID: 69078344
• Molecular Formula: C24H31N3O5S2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.17
• IUPAC Name: 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid
• SMILES: C[C@H](CN(CCSCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)c1ccccc1
• InChI: InChI=1S/C24H31N3O5S2/c1-16(17-6-3-2-4-7-17)15-27(24(31)32)11-13-33-12-5-10-25-14-20(29)18-8-9-19(28)21-22(18)34-23(30)26-21/h2-4,6-9,16,20,25,28-29H,5,10-15H2,1H3,(H,26,30)(H,31,32)/t16-,20+/m1/s1
• InChIKey: ITLSVLPWKQBAJP-UZLBHIALSA-N
• XLogP: 3.83
• TPSA: 125.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
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-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid?

The IUPAC name of 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid (CID 69078344) is 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid.

What is the SMILES notation for 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid?

The canonical SMILES for 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid is C[C@H](CN(CCSCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)c1ccccc1.

What is the InChIKey of 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid?

The InChIKey is ITLSVLPWKQBAJP-UZLBHIALSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-16(17-6-3-2-4-7-17)15-27(24(31)32)11-13-33-12-5-10-25-14-20(29)18-8-9-19(28)21-22(18)34-23(30)26-21/h2-4,6-9,16,20,25,28-29H,5,10-15H2,1H3,(H,26,30)(H,31,32)/t16-,20+/m1/s1.

What are the key properties of 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid?

2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid has a molecular weight of 505.66 g/mol, XLogP of 3.83, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]propylsulfanyl]ethyl-[(2S)-2-phenylpropyl]carbamic acid is sourced from PubChem (CID 69078344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).