benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

C36H42F2N4O5S — CID 59263845

About benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (PubChem CID 59263845) has the molecular formula C36H42F2N4O5S and a molecular weight of 680.82 g/mol. Its IUPAC name is benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
• PubChem CID: 59263845
• Molecular Formula: C36H42F2N4O5S
• Molecular Weight: 680.82 g/mol
• Exact Mass: 680.28
• IUPAC Name: benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
• SMILES: O=C(OCc1ccccc1)N(CCc1ccc(O)c2[nH]c(=O)sc12)CCN(C(=O)CCNCCc1cc(F)cc(F)c1)C1CCCCC1
• InChI: InChI=1S/C36H42F2N4O5S/c37-28-21-26(22-29(38)23-28)13-16-39-17-14-32(44)42(30-9-5-2-6-10-30)20-19-41(36(46)47-24-25-7-3-1-4-8-25)18-15-27-11-12-31(43)33-34(27)48-35(45)40-33/h1,3-4,7-8,11-12,21-23,30,39,43H,2,5-6,9-10,13-20,24H2,(H,40,45)
• InChIKey: LWFGURGZHJYCAS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	6.14
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 benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?

The IUPAC name of benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (CID 59263845) is benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is O=C(OCc1ccccc1)N(CCc1ccc(O)c2[nH]c(=O)sc12)CCN(C(=O)CCNCCc1cc(F)cc(F)c1)C1CCCCC1.

What is the InChIKey of benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?

The InChIKey is LWFGURGZHJYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N4O5S/c37-28-21-26(22-29(38)23-28)13-16-39-17-14-32(44)42(30-9-5-2-6-10-30)20-19-41(36(46)47-24-25-7-3-1-4-8-25)18-15-27-11-12-31(43)33-34(27)48-35(45)40-33/h1,3-4,7-8,11-12,21-23,30,39,43H,2,5-6,9-10,13-20,24H2,(H,40,45).

What are the key properties of benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?

benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate has a molecular weight of 680.82 g/mol, XLogP of 6.14, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is sourced from PubChem (CID 59263845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).