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

C34H44ClF3N4O7S — CID 91385815

IUPACtert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(OC(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)[C@H](CS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H44ClF3N4O7S/c1-20(2)41(6)23-9-14-29(21(17-23)19-50(46,47)25-11-7-22(35)8-12-25)42-16-15-28(31(42)44)39-30(43)26-18-24(48-34(36,37)38)10-13-27(26)40-32(45)49-33(3,4)5/h7-8,10-13,18,20-21,23,28-29H,9,14-17,19H2,1-6H3,(H,39,43)(H,40,45)/t21-,23+,28-,29-/m0/s1
InChIKeyHWXTTXBPSWJWRB-QKBGKSAYSA-N
MW745.26 g/mol
LogP6.27
Rot. Bonds10

About tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)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-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 91385815) has the molecular formula C34H44ClF3N4O7S and a molecular weight of 745.26 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
PubChem CID91385815
Molecular FormulaC34H44ClF3N4O7S
Molecular Weight745.26 g/mol
Exact Mass744.26
IUPAC Nametert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(OC(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)[C@H](CS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H44ClF3N4O7S/c1-20(2)41(6)23-9-14-29(21(17-23)19-50(46,47)25-11-7-22(35)8-12-25)42-16-15-28(31(42)44)39-30(43)26-18-24(48-34(36,37)38)10-13-27(26)40-32(45)49-33(3,4)5/h7-8,10-13,18,20-21,23,28-29H,9,14-17,19H2,1-6H3,(H,39,43)(H,40,45)/t21-,23+,28-,29-/m0/s1
InChIKeyHWXTTXBPSWJWRB-QKBGKSAYSA-N
XLogP6.27
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.26
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 69035616
tert-butyl N-[2-[[2-[[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 69287296
N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 87667537
2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
CID 68767050
2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
CID 68770891
N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68988296
1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 21088176
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 69036867
1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 69035746
4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 21088310
tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 86596883

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)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-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate (CID 91385815) is tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(OC(F)(F)F)ccc3NC(=O)OC(C)(C)C)C2=O)[C@H](CS(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is HWXTTXBPSWJWRB-QKBGKSAYSA-N. The full InChI is InChI=1S/C34H44ClF3N4O7S/c1-20(2)41(6)23-9-14-29(21(17-23)19-50(46,47)25-11-7-22(35)8-12-25)42-16-15-28(31(42)44)39-30(43)26-18-24(48-34(36,37)38)10-13-27(26)40-32(45)49-33(3,4)5/h7-8,10-13,18,20-21,23,28-29H,9,14-17,19H2,1-6H3,(H,39,43)(H,40,45)/t21-,23+,28-,29-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)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-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 745.26 g/mol, XLogP of 6.27, 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-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 91385815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).