2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

C37H48N4O6S — CID 68715452

About 2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid

2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (PubChem CID 68715452) has the molecular formula C37H48N4O6S and a molecular weight of 676.88 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.

Molecular Properties

• Compound Name: 2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
• PubChem CID: 68715452
• Molecular Formula: C37H48N4O6S
• Molecular Weight: 676.88 g/mol
• Exact Mass: 676.33
• IUPAC Name: 2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid
• SMILES: CCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1cccc(C)c1
• InChI: InChI=1S/C37H48N4O6S/c1-4-39(5-2)18-19-40(33(43)17-23-47-22-16-29-13-9-10-27(3)24-29)20-21-41(37(45)46)26-30(25-28-11-7-6-8-12-28)31-14-15-32(42)34-35(31)48-36(44)38-34/h6-15,24,30,42H,4-5,16-23,25-26H2,1-3H3,(H,38,44)(H,45,46)
• InChIKey: CMYNMGPAPSATFQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 126.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.88
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
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-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?

The IUPAC name of 2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid (CID 68715452) is 2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid.

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

The canonical SMILES for 2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is CCN(CC)CCN(CCN(CC(Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12)C(=O)O)C(=O)CCOCCc1cccc(C)c1.

What is the InChIKey of 2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid?

The InChIKey is CMYNMGPAPSATFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O6S/c1-4-39(5-2)18-19-40(33(43)17-23-47-22-16-29-13-9-10-27(3)24-29)20-21-41(37(45)46)26-30(25-28-11-7-6-8-12-28)31-14-15-32(42)34-35(31)48-36(44)38-34/h6-15,24,30,42H,4-5,16-23,25-26H2,1-3H3,(H,38,44)(H,45,46).

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

2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid has a molecular weight of 676.88 g/mol, XLogP of 5.73, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(diethylamino)ethyl-[3-[2-(3-methylphenyl)ethoxy]propanoyl]amino]ethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 68715452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).