tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate

C44H56BFN2O9 — CID 156746312

IUPACtert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate
SMILESCOc1c(C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccc(OCc3ccccc3)cc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C44H56BFN2O9/c1-41(2,3)54-39(50)35-31(46)21-18-28(37(35)52-10)22-34(45-56-33-24-29-23-32(43(29,7)8)44(33,9)57-45)47-38(49)36(48-40(51)55-42(4,5)6)27-16-19-30(20-17-27)53-25-26-14-12-11-13-15-26/h11-21,29,32-34,36H,22-25H2,1-10H3,(H,47,49)(H,48,51)/t29-,32-,33+,34-,36+,44-/m0/s1
InChIKeyUKZQVEKNRJJYFQ-MBACUEFJSA-N
MW786.75 g/mol
LogP7.93
Rot. Bonds12

About tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate

tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate (PubChem CID 156746312) has the molecular formula C44H56BFN2O9 and a molecular weight of 786.75 g/mol. Its IUPAC name is tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate
PubChem CID156746312
Molecular FormulaC44H56BFN2O9
Molecular Weight786.75 g/mol
Exact Mass786.41
IUPAC Nametert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate
SMILESCOc1c(C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccc(OCc3ccccc3)cc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C44H56BFN2O9/c1-41(2,3)54-39(50)35-31(46)21-18-28(37(35)52-10)22-34(45-56-33-24-29-23-32(43(29,7)8)44(33,9)57-45)47-38(49)36(48-40(51)55-42(4,5)6)27-16-19-30(20-17-27)53-25-26-14-12-11-13-15-26/h11-21,29,32-34,36H,22-25H2,1-10H3,(H,47,49)(H,48,51)/t29-,32-,33+,34-,36+,44-/m0/s1
InChIKeyUKZQVEKNRJJYFQ-MBACUEFJSA-N
XLogP7.93
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.75
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate?
The IUPAC name of tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate (CID 156746312) is tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate.
What is the SMILES notation for tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate?
The canonical SMILES for tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate is COc1c(C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccc(OCc3ccccc3)cc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate?
The InChIKey is UKZQVEKNRJJYFQ-MBACUEFJSA-N. The full InChI is InChI=1S/C44H56BFN2O9/c1-41(2,3)54-39(50)35-31(46)21-18-28(37(35)52-10)22-34(45-56-33-24-29-23-32(43(29,7)8)44(33,9)57-45)47-38(49)36(48-40(51)55-42(4,5)6)27-16-19-30(20-17-27)53-25-26-14-12-11-13-15-26/h11-21,29,32-34,36H,22-25H2,1-10H3,(H,47,49)(H,48,51)/t29-,32-,33+,34-,36+,44-/m0/s1.
What are the key properties of tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate?
tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate has a molecular weight of 786.75 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-2-methoxy-3-[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)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]benzoate is sourced from PubChem (CID 156746312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).