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

C49H54F2N8O6 — CID 86295192

IUPACmethyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCC7(CC7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-30-11-7-29(19-30)41(58)43-53-35-14-10-27(22-36(35)54-43)26-8-12-31-32-13-9-28(21-34(32)49(50,51)33(31)20-26)37-23-52-42(55-37)38-15-16-48(17-18-48)59(38)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,20-25,29-30,38-41H,7,11,15-19H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1
InChIKeyPIAIRSYMCIVYSX-KMWAZVGDSA-N
MW889.02 g/mol
LogP8.75
Rot. Bonds10

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

methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86295192) has the molecular formula C49H54F2N8O6 and a molecular weight of 889.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86295192
Molecular FormulaC49H54F2N8O6
Molecular Weight889.02 g/mol
Exact Mass888.41
IUPAC Namemethyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCC7(CC7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C
InChIInChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-30-11-7-29(19-30)41(58)43-53-35-14-10-27(22-36(35)54-43)26-8-12-31-32-13-9-28(21-34(32)49(50,51)33(31)20-26)37-23-52-42(55-37)38-15-16-48(17-18-48)59(38)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,20-25,29-30,38-41H,7,11,15-19H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1
InChIKeyPIAIRSYMCIVYSX-KMWAZVGDSA-N
XLogP8.75
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.02
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-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-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86295192) is methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCC7(CC7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PIAIRSYMCIVYSX-KMWAZVGDSA-N. The full InChI is InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-30-11-7-29(19-30)41(58)43-53-35-14-10-27(22-36(35)54-43)26-8-12-31-32-13-9-28(21-34(32)49(50,51)33(31)20-26)37-23-52-42(55-37)38-15-16-48(17-18-48)59(38)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,20-25,29-30,38-41H,7,11,15-19H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 889.02 g/mol, XLogP of 8.75, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(5S)-5-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-4-azaspiro[2.4]heptan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86295192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).