methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H52F2N8O6 — CID 118716056

IUPACmethyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5[C@@H]6CC[C@@H](C6)N5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C45H52F2N8O6/c1-22(2)35(52-42(58)60-5)40(56)54-21-44(13-14-44)18-34(54)38-48-19-32(50-38)24-8-11-28-29-12-9-25(17-31(29)45(46,47)30(28)16-24)33-20-49-39(51-33)37-26-7-10-27(15-26)55(37)41(57)36(23(3)4)53-43(59)61-6/h8-9,11-12,16-17,19-20,22-23,26-27,34-37H,7,10,13-15,18,21H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t26-,27+,34+,35-,36-,37+/m1/s1
InChIKeyKVKMLKQMGQLZAM-OANNZIMHSA-N
MW838.96 g/mol
LogP7.45
Rot. Bonds10

About methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118716056) has the molecular formula C45H52F2N8O6 and a molecular weight of 838.96 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID118716056
Molecular FormulaC45H52F2N8O6
Molecular Weight838.96 g/mol
Exact Mass838.40
IUPAC Namemethyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5[C@@H]6CC[C@@H](C6)N5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C45H52F2N8O6/c1-22(2)35(52-42(58)60-5)40(56)54-21-44(13-14-44)18-34(54)38-48-19-32(50-38)24-8-11-28-29-12-9-25(17-31(29)45(46,47)30(28)16-24)33-20-49-39(51-33)37-26-7-10-27(15-26)55(37)41(57)36(23(3)4)53-43(59)61-6/h8-9,11-12,16-17,19-20,22-23,26-27,34-37H,7,10,13-15,18,21H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t26-,27+,34+,35-,36-,37+/m1/s1
InChIKeyKVKMLKQMGQLZAM-OANNZIMHSA-N
XLogP7.45
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.96
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118716056) is methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5[C@@H]6CC[C@@H](C6)N5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KVKMLKQMGQLZAM-OANNZIMHSA-N. The full InChI is InChI=1S/C45H52F2N8O6/c1-22(2)35(52-42(58)60-5)40(56)54-21-44(13-14-44)18-34(54)38-48-19-32(50-38)24-8-11-28-29-12-9-25(17-31(29)45(46,47)30(28)16-24)33-20-49-39(51-33)37-26-7-10-27(15-26)55(37)41(57)36(23(3)4)53-43(59)61-6/h8-9,11-12,16-17,19-20,22-23,26-27,34-37H,7,10,13-15,18,21H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t26-,27+,34+,35-,36-,37+/m1/s1.
What are the key properties of methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 838.96 g/mol, XLogP of 7.45, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1S,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118716056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).