tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C41H47F2N7O5 — CID 59610189

IUPACtert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C41H47F2N7O5/c1-22(2)33(48-37(52)54-6)36(51)50-21-40(13-14-40)18-32(50)35-45-20-30(47-35)24-10-12-26-25-11-9-23(16-27(25)41(42,43)28(26)17-24)29-19-44-34(46-29)31-8-7-15-49(31)38(53)55-39(3,4)5/h9-12,16-17,19-20,22,31-33H,7-8,13-15,18,21H2,1-6H3,(H,44,46)(H,45,47)(H,48,52)/t31-,32-,33-/m0/s1
InChIKeyTWJOYHJLVRAWNJ-ZDCRTTOTSA-N
MW755.87 g/mol
LogP8.09
Rot. Bonds7

About tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59610189) has the molecular formula C41H47F2N7O5 and a molecular weight of 755.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59610189
Molecular FormulaC41H47F2N7O5
Molecular Weight755.87 g/mol
Exact Mass755.36
IUPAC Nametert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C41H47F2N7O5/c1-22(2)33(48-37(52)54-6)36(51)50-21-40(13-14-40)18-32(50)35-45-20-30(47-35)24-10-12-26-25-11-9-23(16-27(25)41(42,43)28(26)17-24)29-19-44-34(46-29)31-8-7-15-49(31)38(53)55-39(3,4)5/h9-12,16-17,19-20,22,31-33H,7-8,13-15,18,21H2,1-6H3,(H,44,46)(H,45,47)(H,48,52)/t31-,32-,33-/m0/s1
InChIKeyTWJOYHJLVRAWNJ-ZDCRTTOTSA-N
XLogP8.09
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59610189) is tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is TWJOYHJLVRAWNJ-ZDCRTTOTSA-N. The full InChI is InChI=1S/C41H47F2N7O5/c1-22(2)33(48-37(52)54-6)36(51)50-21-40(13-14-40)18-32(50)35-45-20-30(47-35)24-10-12-26-25-11-9-23(16-27(25)41(42,43)28(26)17-24)29-19-44-34(46-29)31-8-7-15-49(31)38(53)55-39(3,4)5/h9-12,16-17,19-20,22,31-33H,7-8,13-15,18,21H2,1-6H3,(H,44,46)(H,45,47)(H,48,52)/t31-,32-,33-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 755.87 g/mol, XLogP of 8.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).