tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate

C35H42F2N5O5PS — CID 143323389

IUPACtert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(OC(C)(C)C)OC(C)(C)CC1(C)CC1)c1ccc(F)cc1F
InChIInChI=1S/C35H42F2N5O5PS/c1-24(31-41-30(18-49-31)26-10-8-25(17-38)9-11-26)35(20-42-22-39-21-40-42,28-13-12-27(36)16-29(28)37)44-23-45-48(43,46-32(2,3)4)47-33(5,6)19-34(7)14-15-34/h8-13,16,18,21-22,24H,14-15,19-20,23H2,1-7H3/t24-,35+,48?/m0/s1
InChIKeyVMBNOTWCJICYJH-UODYNMFLSA-N
MW713.79 g/mol
LogP9.15
Rot. Bonds15

About tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate

tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate (PubChem CID 143323389) has the molecular formula C35H42F2N5O5PS and a molecular weight of 713.79 g/mol. Its IUPAC name is tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate.

Molecular Properties

Compound Nametert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate
PubChem CID143323389
Molecular FormulaC35H42F2N5O5PS
Molecular Weight713.79 g/mol
Exact Mass713.26
IUPAC Nametert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(OC(C)(C)C)OC(C)(C)CC1(C)CC1)c1ccc(F)cc1F
InChIInChI=1S/C35H42F2N5O5PS/c1-24(31-41-30(18-49-31)26-10-8-25(17-38)9-11-26)35(20-42-22-39-21-40-42,28-13-12-27(36)16-29(28)37)44-23-45-48(43,46-32(2,3)4)47-33(5,6)19-34(7)14-15-34/h8-13,16,18,21-22,24H,14-15,19-20,23H2,1-7H3/t24-,35+,48?/m0/s1
InChIKeyVMBNOTWCJICYJH-UODYNMFLSA-N
XLogP9.15
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate with MolForge

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Related Compounds

ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate
CID 71010509
[(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate
CID 53496379
[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate
CID 59963583
[(2R,3R)-3-[4-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate;[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate
CID 162038156
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-dimethylphosphoryloxybenzoate
CID 59914743
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate
CID 12046104
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 4-methylbenzoate;N-ethylethanamine
CID 70162090
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 4-[(2,2-dimethylpiperidin-1-yl)methyl]benzoate
CID 70160692
disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate
CID 59966589
[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 3-(2-ethylbutyl)benzoate
CID 59880300
[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(phosphonooxymethyl)benzoate
CID 59914748
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethyl 4-(morpholin-4-ylmethyl)benzoate
CID 12046106

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate?
The IUPAC name of tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate (CID 143323389) is tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate.
What is the SMILES notation for tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate?
The canonical SMILES for tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(OC(C)(C)C)OC(C)(C)CC1(C)CC1)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate?
The InChIKey is VMBNOTWCJICYJH-UODYNMFLSA-N. The full InChI is InChI=1S/C35H42F2N5O5PS/c1-24(31-41-30(18-49-31)26-10-8-25(17-38)9-11-26)35(20-42-22-39-21-40-42,28-13-12-27(36)16-29(28)37)44-23-45-48(43,46-32(2,3)4)47-33(5,6)19-34(7)14-15-34/h8-13,16,18,21-22,24H,14-15,19-20,23H2,1-7H3/t24-,35+,48?/m0/s1.
What are the key properties of tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate?
tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate has a molecular weight of 713.79 g/mol, XLogP of 9.15, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl [2-methyl-1-(1-methylcyclopropyl)propan-2-yl] phosphate is sourced from PubChem (CID 143323389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).