tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

C29H36F3N3O6S2 — CID 10153431

IUPACtert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H36F3N3O6S2/c1-28(2,3)41-27(38)35-24-14-9-19(29(30,31)32)15-22(24)26(37)33-16-25(36)34-23-8-6-5-7-18(23)17-43(39,40)21-12-10-20(42-4)11-13-21/h9-15,18,23H,5-8,16-17H2,1-4H3,(H,33,37)(H,34,36)(H,35,38)/t18-,23-/m0/s1
InChIKeyAQNFYKDVSLJZMX-MBSDFSHPSA-N
MW643.75 g/mol
LogP5.65
Rot. Bonds9

About tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 10153431) has the molecular formula C29H36F3N3O6S2 and a molecular weight of 643.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID10153431
Molecular FormulaC29H36F3N3O6S2
Molecular Weight643.75 g/mol
Exact Mass643.20
IUPAC Nametert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H36F3N3O6S2/c1-28(2,3)41-27(38)35-24-14-9-19(29(30,31)32)15-22(24)26(37)33-16-25(36)34-23-8-6-5-7-18(23)17-43(39,40)21-12-10-20(42-4)11-13-21/h9-15,18,23H,5-8,16-17H2,1-4H3,(H,33,37)(H,34,36)(H,35,38)/t18-,23-/m0/s1
InChIKeyAQNFYKDVSLJZMX-MBSDFSHPSA-N
XLogP5.65
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 24801689
2-(3,3-diethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10129343
2-(3-ethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10175423
2-amino-N-(2-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10175425
2-(3-isopropylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10196988
2-amino-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10239671
2-(3-cyclopentylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10240278
2-(3,3-dimethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10312346
N-(2-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethylcarbamoyl)-4-(trifluoromethyl)phenyl)pyrrolidine-1-carboxamide
CID 44583280
N-(2-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethylcarbamoyl)-4-(trifluoromethyl)phenyl)azetidine-1-carboxamide
CID 44583281
N-(2-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethylcarbamoyl)-4-(trifluoromethyl)phenyl)morpholine-4-carboxamide
CID 44583282
tert-butyl 2-(2-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethylcarbamoyl)-4-(trifluoromethyl)phenylcarbamate
CID 44583283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (CID 10153431) is tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is AQNFYKDVSLJZMX-MBSDFSHPSA-N. The full InChI is InChI=1S/C29H36F3N3O6S2/c1-28(2,3)41-27(38)35-24-14-9-19(29(30,31)32)15-22(24)26(37)33-16-25(36)34-23-8-6-5-7-18(23)17-43(39,40)21-12-10-20(42-4)11-13-21/h9-15,18,23H,5-8,16-17H2,1-4H3,(H,33,37)(H,34,36)(H,35,38)/t18-,23-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 643.75 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 10153431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).