tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate

C36H37F4N3O7S — CID 167398174

IUPACtert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate
SMILESCOc1cc(F)c(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C36H37F4N3O7S/c1-35(2,3)50-34(46)41-15-14-20-8-10-21(11-9-20)26-18-27(29(49-4)19-28(26)37)32(44)43-31-23-13-12-22(16-23)30(31)33(45)42-24-6-5-7-25(17-24)51(47,48)36(38,39)40/h5-13,17-19,22-23,30-31H,14-16H2,1-4H3,(H,41,46)(H,42,45)(H,43,44)/t22-,23+,30+,31-/m1/s1
InChIKeyXTXAFHBYUDSCQE-IOXZGIIBSA-N
MW731.76 g/mol
LogP6.42
Rot. Bonds10

About tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate (PubChem CID 167398174) has the molecular formula C36H37F4N3O7S and a molecular weight of 731.76 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate
PubChem CID167398174
Molecular FormulaC36H37F4N3O7S
Molecular Weight731.76 g/mol
Exact Mass731.23
IUPAC Nametert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate
SMILESCOc1cc(F)c(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C36H37F4N3O7S/c1-35(2,3)50-34(46)41-15-14-20-8-10-21(11-9-20)26-18-27(29(49-4)19-28(26)37)32(44)43-31-23-13-12-22(16-23)30(31)33(45)42-24-6-5-7-25(17-24)51(47,48)36(38,39)40/h5-13,17-19,22-23,30-31H,14-16H2,1-4H3,(H,41,46)(H,42,45)(H,43,44)/t22-,23+,30+,31-/m1/s1
InChIKeyXTXAFHBYUDSCQE-IOXZGIIBSA-N
XLogP6.42
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.76
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate with MolForge

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Related Compounds

(1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167398392
(1S,2S,3R,4R)-3-[[5-(4-carbamoylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 163395528
(1R,2R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-(2-sulfamoylethyl)phenyl]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 163396070
3-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170310827
3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid
CID 163396130
(1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 168782640
methyl 4-[2-fluoro-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]benzoate
CID 163396151
tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 167110856
2-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 163395727
4-[4-methoxy-3-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]benzoic acid
CID 167397995
3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110966
4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid
CID 167398327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate (CID 167398174) is tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate is COc1cc(F)c(-c2ccc(CCNC(=O)OC(C)(C)C)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate?
The InChIKey is XTXAFHBYUDSCQE-IOXZGIIBSA-N. The full InChI is InChI=1S/C36H37F4N3O7S/c1-35(2,3)50-34(46)41-15-14-20-8-10-21(11-9-20)26-18-27(29(49-4)19-28(26)37)32(44)43-31-23-13-12-22(16-23)30(31)33(45)42-24-6-5-7-25(17-24)51(47,48)36(38,39)40/h5-13,17-19,22-23,30-31H,14-16H2,1-4H3,(H,41,46)(H,42,45)(H,43,44)/t22-,23+,30+,31-/m1/s1.
What are the key properties of tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate has a molecular weight of 731.76 g/mol, XLogP of 6.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 167398174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).