tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

C37H42F5N3O8S — CID 86726390

IUPACtert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cccc2NC(=O)C[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2)OC[C@H]1COC(=O)NCC(F)(F)F
InChIInChI=1S/C37H42F5N3O8S/c1-36(2,3)53-35(48)45-19-27(51-20-26(45)21-52-34(47)43-22-37(40,41)42)13-16-29-31(39)9-6-10-32(29)44-33(46)18-30(24-7-5-8-25(38)17-24)23-11-14-28(15-12-23)54(4,49)50/h5-12,14-15,17,26-27,30H,13,16,18-22H2,1-4H3,(H,43,47)(H,44,46)/t26-,27+,30+/m0/s1
InChIKeyBKLCQJYPJSCHQS-PVTPYKNESA-N
MW783.81 g/mol
LogP6.75
Rot. Bonds12

About tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (PubChem CID 86726390) has the molecular formula C37H42F5N3O8S and a molecular weight of 783.81 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
PubChem CID86726390
Molecular FormulaC37H42F5N3O8S
Molecular Weight783.81 g/mol
Exact Mass783.26
IUPAC Nametert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cccc2NC(=O)C[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2)OC[C@H]1COC(=O)NCC(F)(F)F
InChIInChI=1S/C37H42F5N3O8S/c1-36(2,3)53-35(48)45-19-27(51-20-26(45)21-52-34(47)43-22-37(40,41)42)13-16-29-31(39)9-6-10-32(29)44-33(46)18-30(24-7-5-8-25(38)17-24)23-11-14-28(15-12-23)54(4,49)50/h5-12,14-15,17,26-27,30H,13,16,18-22H2,1-4H3,(H,43,47)(H,44,46)/t26-,27+,30+/m0/s1
InChIKeyBKLCQJYPJSCHQS-PVTPYKNESA-N
XLogP6.75
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.81
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (CID 86726390) is tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cccc2NC(=O)C[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2)OC[C@H]1COC(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?
The InChIKey is BKLCQJYPJSCHQS-PVTPYKNESA-N. The full InChI is InChI=1S/C37H42F5N3O8S/c1-36(2,3)53-35(48)45-19-27(51-20-26(45)21-52-34(47)43-22-37(40,41)42)13-16-29-31(39)9-6-10-32(29)44-33(46)18-30(24-7-5-8-25(38)17-24)23-11-14-28(15-12-23)54(4,49)50/h5-12,14-15,17,26-27,30H,13,16,18-22H2,1-4H3,(H,43,47)(H,44,46)/t26-,27+,30+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?
tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate has a molecular weight of 783.81 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 86726390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).