propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate

C32H45FN4O6S2 — CID 174009903

About propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate (PubChem CID 174009903) has the molecular formula C32H45FN4O6S2 and a molecular weight of 664.87 g/mol. Its IUPAC name is propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate
• PubChem CID: 174009903
• Molecular Formula: C32H45FN4O6S2
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.28
• IUPAC Name: propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate
• SMILES: CC(C)OC(=O)NC1CCC(C2N[C@@H](C)C(c3ccc(NC(=O)OCc4ccccc4F)cc3S(=O)(=O)NC(C)(C)C)S2)CC1
• InChI: InChI=1S/C32H45FN4O6S2/c1-19(2)43-31(39)35-23-13-11-21(12-14-23)29-34-20(3)28(44-29)25-16-15-24(17-27(25)45(40,41)37-32(4,5)6)36-30(38)42-18-22-9-7-8-10-26(22)33/h7-10,15-17,19-21,23,28-29,34,37H,11-14,18H2,1-6H3,(H,35,39)(H,36,38)/t20-,21?,23?,28?,29?/m0/s1
• InChIKey: JIUGRKLWBWTLIK-QFJOLPAPSA-N
• XLogP: 6.44
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate (CID 174009903) is propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate is CC(C)OC(=O)NC1CCC(C2N[C@@H](C)C(c3ccc(NC(=O)OCc4ccccc4F)cc3S(=O)(=O)NC(C)(C)C)S2)CC1.

What is the InChIKey of propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate?

The InChIKey is JIUGRKLWBWTLIK-QFJOLPAPSA-N. The full InChI is InChI=1S/C32H45FN4O6S2/c1-19(2)43-31(39)35-23-13-11-21(12-14-23)29-34-20(3)28(44-29)25-16-15-24(17-27(25)45(40,41)37-32(4,5)6)36-30(38)42-18-22-9-7-8-10-26(22)33/h7-10,15-17,19-21,23,28-29,34,37H,11-14,18H2,1-6H3,(H,35,39)(H,36,38)/t20-,21?,23?,28?,29?/m0/s1.

What are the key properties of propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate?

propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate has a molecular weight of 664.87 g/mol, XLogP of 6.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[(4S)-5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-4-methyl-1,3-thiazolidin-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 174009903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).