propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate

C35H46FN3O6S2 — CID 167279673

About propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate

propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate (PubChem CID 167279673) has the molecular formula C35H46FN3O6S2 and a molecular weight of 687.90 g/mol. Its IUPAC name is propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate.

Molecular Properties

• Compound Name: propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate
• PubChem CID: 167279673
• Molecular Formula: C35H46FN3O6S2
• Molecular Weight: 687.90 g/mol
• Exact Mass: 687.28
• IUPAC Name: propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate
• SMILES: CC(C)OC(=O)CCCCC1CCC(c2ncc(-c3ccc(NC(=O)OCc4ccccc4F)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
• InChI: InChI=1S/C35H46FN3O6S2/c1-23(2)45-32(40)13-9-6-10-24-14-16-25(17-15-24)33-37-21-30(46-33)28-19-18-27(20-31(28)47(42,43)39-35(3,4)5)38-34(41)44-22-26-11-7-8-12-29(26)36/h7-8,11-12,18-21,23-25,39H,6,9-10,13-17,22H2,1-5H3,(H,38,41)
• InChIKey: LKLKHEKWVMWWJY-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.90
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate?

The IUPAC name of propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate (CID 167279673) is propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate.

What is the SMILES notation for propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate?

The canonical SMILES for propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate is CC(C)OC(=O)CCCCC1CCC(c2ncc(-c3ccc(NC(=O)OCc4ccccc4F)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.

What is the InChIKey of propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate?

The InChIKey is LKLKHEKWVMWWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN3O6S2/c1-23(2)45-32(40)13-9-6-10-24-14-16-25(17-15-24)33-37-21-30(46-33)28-19-18-27(20-31(28)47(42,43)39-35(3,4)5)38-34(41)44-22-26-11-7-8-12-29(26)36/h7-8,11-12,18-21,23-25,39H,6,9-10,13-17,22H2,1-5H3,(H,38,41).

What are the key properties of propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate?

propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate has a molecular weight of 687.90 g/mol, XLogP of 8.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pentanoate is sourced from PubChem (CID 167279673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).