bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide

C46H55FN6O9S — CID 161314487

About bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide

bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (PubChem CID 161314487) has the molecular formula C46H55FN6O9S and a molecular weight of 887.04 g/mol. Its IUPAC name is bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.

Molecular Properties

• Compound Name: bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
• PubChem CID: 161314487
• Molecular Formula: C46H55FN6O9S
• Molecular Weight: 887.04 g/mol
• Exact Mass: 886.37
• IUPAC Name: bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
• SMILES: O=C(CCNCCc1cccc(F)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.O=C(O)CNC(=O)c1ccccc1.O=C(O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C28H37FN4O3S.2C9H9NO3/c29-22-6-4-5-20(19-22)11-14-30-16-13-25(35)33(23-7-2-1-3-8-23)18-17-31-15-12-21-9-10-24(34)26-27(21)37-28(36)32-26;2*11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-6,9-10,19,23,30-31,34H,1-3,7-8,11-18H2,(H,32,36);2*1-5H,6H2,(H,10,13)(H,11,12)
• InChIKey: VJHYMUBEWITJLI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 230.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.04
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?

The IUPAC name of bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (CID 161314487) is bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.

What is the SMILES notation for bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?

The canonical SMILES for bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is O=C(CCNCCc1cccc(F)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.O=C(O)CNC(=O)c1ccccc1.O=C(O)CNC(=O)c1ccccc1.

What is the InChIKey of bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?

The InChIKey is VJHYMUBEWITJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3S.2C9H9NO3/c29-22-6-4-5-20(19-22)11-14-30-16-13-25(35)33(23-7-2-1-3-8-23)18-17-31-15-12-21-9-10-24(34)26-27(21)37-28(36)32-26;2*11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-6,9-10,19,23,30-31,34H,1-3,7-8,11-18H2,(H,32,36);2*1-5H,6H2,(H,10,13)(H,11,12).

What are the key properties of bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?

bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide has a molecular weight of 887.04 g/mol, XLogP of 4.95, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 161314487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).