tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

C34H40F6N2O8S — CID 122179006

IUPACtert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(OC(F)(F)F)cc(OC(F)(F)F)c3)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H40F6N2O8S/c1-21(2)19-42(51(45,46)28-12-10-25(47-6)11-13-28)20-30(43)29(41-31(44)50-32(3,4)5)15-22-8-7-9-23(14-22)24-16-26(48-33(35,36)37)18-27(17-24)49-34(38,39)40/h7-14,16-18,21,29-30,43H,15,19-20H2,1-6H3,(H,41,44)/t29-,30+/m0/s1
InChIKeyBJCJPBBEMMYDBF-XZWHSSHBSA-N
MW750.75 g/mol
LogP7.30
Rot. Bonds14

About tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (PubChem CID 122179006) has the molecular formula C34H40F6N2O8S and a molecular weight of 750.75 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
PubChem CID122179006
Molecular FormulaC34H40F6N2O8S
Molecular Weight750.75 g/mol
Exact Mass750.24
IUPAC Nametert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(OC(F)(F)F)cc(OC(F)(F)F)c3)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H40F6N2O8S/c1-21(2)19-42(51(45,46)28-12-10-25(47-6)11-13-28)20-30(43)29(41-31(44)50-32(3,4)5)15-22-8-7-9-23(14-22)24-16-26(48-33(35,36)37)18-27(17-24)49-34(38,39)40/h7-14,16-18,21,29-30,43H,15,19-20H2,1-6H3,(H,41,44)/t29-,30+/m0/s1
InChIKeyBJCJPBBEMMYDBF-XZWHSSHBSA-N
XLogP7.30
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.75
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 23651686
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 59973781
tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 159834241
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
tert-butyl N-[3-hydroxy-4-[(3-methyl-2H-indazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 66769745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (CID 122179006) is tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(OC(F)(F)F)cc(OC(F)(F)F)c3)c2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?
The InChIKey is BJCJPBBEMMYDBF-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H40F6N2O8S/c1-21(2)19-42(51(45,46)28-12-10-25(47-6)11-13-28)20-30(43)29(41-31(44)50-32(3,4)5)15-22-8-7-9-23(14-22)24-16-26(48-33(35,36)37)18-27(17-24)49-34(38,39)40/h7-14,16-18,21,29-30,43H,15,19-20H2,1-6H3,(H,41,44)/t29-,30+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate has a molecular weight of 750.75 g/mol, XLogP of 7.30, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 122179006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).