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

C33H45F3N4O6S2 — CID 44583283

IUPACtert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H45F3N4O6S2/c1-20(2)40(6)23-9-15-27(21(16-23)19-48(44,45)25-12-10-24(47-7)11-13-25)38-29(41)18-37-30(42)26-17-22(33(34,35)36)8-14-28(26)39-31(43)46-32(3,4)5/h8,10-14,17,20-21,23,27H,9,15-16,18-19H2,1-7H3,(H,37,42)(H,38,41)(H,39,43)/t21-,23+,27-/m0/s1
InChIKeyPIYAMSIJZQDTMB-AIUHUKMKSA-N
MW714.87 g/mol
LogP5.97
Rot. Bonds11

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

tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 44583283) has the molecular formula C33H45F3N4O6S2 and a molecular weight of 714.87 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID44583283
Molecular FormulaC33H45F3N4O6S2
Molecular Weight714.87 g/mol
Exact Mass714.27
IUPAC Nametert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H45F3N4O6S2/c1-20(2)40(6)23-9-15-27(21(16-23)19-48(44,45)25-12-10-24(47-7)11-13-25)38-29(41)18-37-30(42)26-17-22(33(34,35)36)8-14-28(26)39-31(43)46-32(3,4)5/h8,10-14,17,20-21,23,27H,9,15-16,18-19H2,1-7H3,(H,37,42)(H,38,41)(H,39,43)/t21-,23+,27-/m0/s1
InChIKeyPIYAMSIJZQDTMB-AIUHUKMKSA-N
XLogP5.97
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

2-(3,3-diethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10129343
tert-butyl 2-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethylcarbamoyl)-4-(trifluoromethyl)phenylcarbamate
CID 10153431
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-((S)-1-((1S,2R)-2-(4-(methylthio)benzylamino)cyclohexyl)-2-oxopyrrolidin-3-ylcarbamoyl)-4-(trifluoromethyl)phenylcarbamate
CID 46886508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (CID 44583283) is tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-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,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[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,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is PIYAMSIJZQDTMB-AIUHUKMKSA-N. The full InChI is InChI=1S/C33H45F3N4O6S2/c1-20(2)40(6)23-9-15-27(21(16-23)19-48(44,45)25-12-10-24(47-7)11-13-25)38-29(41)18-37-30(42)26-17-22(33(34,35)36)8-14-28(26)39-31(43)46-32(3,4)5/h8,10-14,17,20-21,23,27H,9,15-16,18-19H2,1-7H3,(H,37,42)(H,38,41)(H,39,43)/t21-,23+,27-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 714.87 g/mol, XLogP of 5.97, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 44583283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).