tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

C39H51BFN3O9 — CID 156746453

IUPACtert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
SMILESCOc1cc(F)c(C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1C#N
InChIInChI=1S/C39H51BFN3O9/c1-36(2,3)50-34(46)24-14-12-13-21(32(24)49-11)16-30(40-52-29-18-23-17-28(38(23,7)8)39(29,9)53-40)43-33(45)31(44-35(47)51-37(4,5)6)25-15-22(20-42)27(48-10)19-26(25)41/h12-15,19,23,28-31H,16-18H2,1-11H3,(H,43,45)(H,44,47)/t23-,28-,29+,30-,31?,39-/m0/s1
InChIKeyWZGLCOCIMWCYIS-FZAWGATPSA-N
MW735.66 g/mol
LogP6.23
Rot. Bonds10

About tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (PubChem CID 156746453) has the molecular formula C39H51BFN3O9 and a molecular weight of 735.66 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
PubChem CID156746453
Molecular FormulaC39H51BFN3O9
Molecular Weight735.66 g/mol
Exact Mass735.37
IUPAC Nametert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
SMILESCOc1cc(F)c(C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1C#N
InChIInChI=1S/C39H51BFN3O9/c1-36(2,3)50-34(46)24-14-12-13-21(32(24)49-11)16-30(40-52-29-18-23-17-28(38(23,7)8)39(29,9)53-40)43-33(45)31(44-35(47)51-37(4,5)6)25-15-22(20-42)27(48-10)19-26(25)41/h12-15,19,23,28-31H,16-18H2,1-11H3,(H,43,45)(H,44,47)/t23-,28-,29+,30-,31?,39-/m0/s1
InChIKeyWZGLCOCIMWCYIS-FZAWGATPSA-N
XLogP6.23
TPSA154.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.66
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (CID 156746453) is tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate is COc1cc(F)c(C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1C#N.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
The InChIKey is WZGLCOCIMWCYIS-FZAWGATPSA-N. The full InChI is InChI=1S/C39H51BFN3O9/c1-36(2,3)50-34(46)24-14-12-13-21(32(24)49-11)16-30(40-52-29-18-23-17-28(38(23,7)8)39(29,9)53-40)43-33(45)31(44-35(47)51-37(4,5)6)25-15-22(20-42)27(48-10)19-26(25)41/h12-15,19,23,28-31H,16-18H2,1-11H3,(H,43,45)(H,44,47)/t23-,28-,29+,30-,31?,39-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate has a molecular weight of 735.66 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-(5-cyano-2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate is sourced from PubChem (CID 156746453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).