propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate

C37H50N4O5S2 — CID 167280371

About propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate

propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate (PubChem CID 167280371) has the molecular formula C37H50N4O5S2 and a molecular weight of 694.96 g/mol. Its IUPAC name is propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate.

Molecular Properties

• Compound Name: propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate
• PubChem CID: 167280371
• Molecular Formula: C37H50N4O5S2
• Molecular Weight: 694.96 g/mol
• Exact Mass: 694.32
• IUPAC Name: propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate
• SMILES: CC(C)OC(=O)CCCCC12CCC(c3ncc(-c4ccc(NC(=O)NCc5ccccc5)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2
• InChI: InChI=1S/C37H50N4O5S2/c1-26(2)46-32(42)13-9-10-16-36-17-20-37(21-18-36,22-19-36)33-38-25-30(47-33)29-15-14-28(23-31(29)48(44,45)41-35(3,4)5)40-34(43)39-24-27-11-7-6-8-12-27/h6-8,11-12,14-15,23,25-26,41H,9-10,13,16-22,24H2,1-5H3,(H2,39,40,43)
• InChIKey: UOQXCVCPJPJYQQ-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.96
LogP ≤ 5	8.31
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 propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate?

The IUPAC name of propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate (CID 167280371) is propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate.

What is the SMILES notation for propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate?

The canonical SMILES for propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate is CC(C)OC(=O)CCCCC12CCC(c3ncc(-c4ccc(NC(=O)NCc5ccccc5)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2.

What is the InChIKey of propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate?

The InChIKey is UOQXCVCPJPJYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O5S2/c1-26(2)46-32(42)13-9-10-16-36-17-20-37(21-18-36,22-19-36)33-38-25-30(47-33)29-15-14-28(23-31(29)48(44,45)41-35(3,4)5)40-34(43)39-24-27-11-7-6-8-12-27/h6-8,11-12,14-15,23,25-26,41H,9-10,13,16-22,24H2,1-5H3,(H2,39,40,43).

What are the key properties of propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate?

propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate has a molecular weight of 694.96 g/mol, XLogP of 8.31, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentanoate is sourced from PubChem (CID 167280371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).