methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate

C42H47F3N4O6S2 — CID 153000806

IUPACmethyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc(-c3ccn(C)n3)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H47F3N4O6S2/c1-41(2,3)23-25-49(57(53,54)31-18-16-28(17-19-31)33-22-24-48(4)47-33)34(27-50)37-21-20-36(56-37)32(42(43,44)45)26-35(51)39(46-40(52)55-5)38(29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-22,24,32,34,38-39,50H,23,25-27H2,1-5H3,(H,46,52)/t32-,34-,39-/m1/s1
InChIKeyUYCWTGKKPGOAAX-CNRYKBOESA-N
MW824.99 g/mol
LogP8.47
Rot. Bonds16

About methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate

methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate (PubChem CID 153000806) has the molecular formula C42H47F3N4O6S2 and a molecular weight of 824.99 g/mol. Its IUPAC name is methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
PubChem CID153000806
Molecular FormulaC42H47F3N4O6S2
Molecular Weight824.99 g/mol
Exact Mass824.29
IUPAC Namemethyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc(-c3ccn(C)n3)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H47F3N4O6S2/c1-41(2,3)23-25-49(57(53,54)31-18-16-28(17-19-31)33-22-24-48(4)47-33)34(27-50)37-21-20-36(56-37)32(42(43,44)45)26-35(51)39(46-40(52)55-5)38(29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-22,24,32,34,38-39,50H,23,25-27H2,1-5H3,(H,46,52)/t32-,34-,39-/m1/s1
InChIKeyUYCWTGKKPGOAAX-CNRYKBOESA-N
XLogP8.47
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.99
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,5S)-5-[5-[1-[3,3-dimethylbutyl-[(6-methyl-3-pyridinyl)sulfonyl]amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 159510792
methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 162075081
methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 157161595
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3,3-dimethylbutyl(1H-indol-6-ylsulfonyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71523119
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 86573770
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[3H-benzimidazol-5-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71523518
methyl N-[(2S,5S)-5-[5-[(1R)-1-[(5-aminothiophen-2-yl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 158934034
methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 158633863
methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71522786
methyl N-[(2S)-3-[1-[5-[2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]ethyl]thiophen-2-yl]ethylamino]-1,1-diphenylbut-3-en-2-yl]carbamate
CID 121441032
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(1S)-2,2,2-trifluoro-1-[5-[(1R)-2-hydroxy-1-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]ethyl]thiophen-2-yl]ethyl]amino]propan-2-yl]carbamate
CID 71522865
methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 86573720

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate (CID 153000806) is methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc(-c3ccn(C)n3)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
The InChIKey is UYCWTGKKPGOAAX-CNRYKBOESA-N. The full InChI is InChI=1S/C42H47F3N4O6S2/c1-41(2,3)23-25-49(57(53,54)31-18-16-28(17-19-31)33-22-24-48(4)47-33)34(27-50)37-21-20-36(56-37)32(42(43,44)45)26-35(51)39(46-40(52)55-5)38(29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-22,24,32,34,38-39,50H,23,25-27H2,1-5H3,(H,46,52)/t32-,34-,39-/m1/s1.
What are the key properties of methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate?
methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate has a molecular weight of 824.99 g/mol, XLogP of 8.47, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,5S)-5-[5-[(1R)-1-[3,3-dimethylbutyl-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 153000806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).