tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate

C37H44FN3O6 — CID 121354480

IUPACtert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(OCc3cncn3C)c2)c1F
InChIInChI=1S/C37H44FN3O6/c1-24(40-35(43)47-37(5,6)7)30-13-11-14-31(34(30)38)27-16-25(17-29(18-27)44-22-28-20-39-23-41(28)8)21-45-32-15-10-9-12-26(32)19-33(42)46-36(2,3)4/h9-18,20,23-24H,19,21-22H2,1-8H3,(H,40,43)/t24-/m0/s1
InChIKeySREYCHLSKTYUFP-DEOSSOPVSA-N
MW645.77 g/mol
LogP7.85
Rot. Bonds11

About tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate (PubChem CID 121354480) has the molecular formula C37H44FN3O6 and a molecular weight of 645.77 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate
PubChem CID121354480
Molecular FormulaC37H44FN3O6
Molecular Weight645.77 g/mol
Exact Mass645.32
IUPAC Nametert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(OCc3cncn3C)c2)c1F
InChIInChI=1S/C37H44FN3O6/c1-24(40-35(43)47-37(5,6)7)30-13-11-14-31(34(30)38)27-16-25(17-29(18-27)44-22-28-20-39-23-41(28)8)21-45-32-15-10-9-12-26(32)19-33(42)46-36(2,3)4/h9-18,20,23-24H,19,21-22H2,1-8H3,(H,40,43)/t24-/m0/s1
InChIKeySREYCHLSKTYUFP-DEOSSOPVSA-N
XLogP7.85
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate (CID 121354480) is tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate is C[C@H](NC(=O)OC(C)(C)C)c1cccc(-c2cc(COc3ccccc3CC(=O)OC(C)(C)C)cc(OCc3cncn3C)c2)c1F.
What is the InChIKey of tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate?
The InChIKey is SREYCHLSKTYUFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H44FN3O6/c1-24(40-35(43)47-37(5,6)7)30-13-11-14-31(34(30)38)27-16-25(17-29(18-27)44-22-28-20-39-23-41(28)8)21-45-32-15-10-9-12-26(32)19-33(42)46-36(2,3)4/h9-18,20,23-24H,19,21-22H2,1-8H3,(H,40,43)/t24-/m0/s1.
What are the key properties of tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate?
tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate has a molecular weight of 645.77 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 121354480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).