tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate

C35H47F3N4O7S — CID 69035488

About tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate

tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 69035488) has the molecular formula C35H47F3N4O7S and a molecular weight of 724.84 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
• PubChem CID: 69035488
• Molecular Formula: C35H47F3N4O7S
• Molecular Weight: 724.84 g/mol
• Exact Mass: 724.31
• IUPAC Name: tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CC[C@H](NC(=O)c3cc(OC(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)cc1
• InChI: InChI=1S/C35H47F3N4O7S/c1-21(2)41(7)24-10-15-30(23(18-24)20-50(46,47)26-12-8-22(3)9-13-26)42-17-16-29(32(42)44)39-31(43)27-19-25(48-35(36,37)38)11-14-28(27)40-33(45)49-34(4,5)6/h8-9,11-14,19,21,23-24,29-30H,10,15-18,20H2,1-7H3,(H,39,43)(H,40,45)/t23-,24+,29-,30-/m0/s1
• InChIKey: RUDCLAIJTBRLQL-NKHHQPSRSA-N
• XLogP: 5.92
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.84
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate (CID 69035488) is tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate is Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CC[C@H](NC(=O)c3cc(OC(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)cc1.

What is the InChIKey of tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?

The InChIKey is RUDCLAIJTBRLQL-NKHHQPSRSA-N. The full InChI is InChI=1S/C35H47F3N4O7S/c1-21(2)41(7)24-10-15-30(23(18-24)20-50(46,47)26-12-8-22(3)9-13-26)42-17-16-29(32(42)44)39-31(43)27-19-25(48-35(36,37)38)11-14-28(27)40-33(45)49-34(4,5)6/h8-9,11-14,19,21,23-24,29-30H,10,15-18,20H2,1-7H3,(H,39,43)(H,40,45)/t23-,24+,29-,30-/m0/s1.

What are the key properties of tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?

tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 724.84 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 69035488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).