propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate

C30H46N6O5S2 — CID 138741225

About propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate

propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 138741225) has the molecular formula C30H46N6O5S2 and a molecular weight of 634.87 g/mol. Its IUPAC name is propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
• PubChem CID: 138741225
• Molecular Formula: C30H46N6O5S2
• Molecular Weight: 634.87 g/mol
• Exact Mass: 634.30
• IUPAC Name: propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)NC[C@@H]4CCCN4C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C30H46N6O5S2/c1-19(2)41-29(38)34-22-13-14-24(26(16-22)43(39,40)35-30(3,4)5)25-18-31-27(42-25)20-9-11-21(12-10-20)33-28(37)32-17-23-8-7-15-36(23)6/h13-14,16,18-21,23,35H,7-12,15,17H2,1-6H3,(H,34,38)(H2,32,33,37)/t20?,21?,23-/m0/s1
• InChIKey: MCUGXNMPEHCFFC-BBHUYCHWSA-N
• XLogP: 5.26
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.87
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 138741225) is propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)NC[C@@H]4CCCN4C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate?

The InChIKey is MCUGXNMPEHCFFC-BBHUYCHWSA-N. The full InChI is InChI=1S/C30H46N6O5S2/c1-19(2)41-29(38)34-22-13-14-24(26(16-22)43(39,40)35-30(3,4)5)25-18-31-27(42-25)20-9-11-21(12-10-20)33-28(37)32-17-23-8-7-15-36(23)6/h13-14,16,18-21,23,35H,7-12,15,17H2,1-6H3,(H,34,38)(H2,32,33,37)/t20?,21?,23-/m0/s1.

What are the key properties of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate?

propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 634.87 g/mol, XLogP of 5.26, 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-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 138741225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).