methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H47FN8O6 — CID 46893532

IUPACmethyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H47FN8O6/c1-20(2)34(48-41(54)56-5)39(52)50-30-15-25(30)17-32(50)37-44-19-29(46-37)24-11-9-22(10-12-24)7-8-23-13-27(43)36-28(14-23)45-38(47-36)33-18-26-16-31(26)51(33)40(53)35(21(3)4)49-42(55)57-6/h9-14,19-21,25-26,30-35H,15-18H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t25-,26-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyLEIFFJVAVTZXKT-IRBDOOLISA-N
MW778.89 g/mol
LogP5.58
Rot. Bonds9

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46893532) has the molecular formula C42H47FN8O6 and a molecular weight of 778.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID46893532
Molecular FormulaC42H47FN8O6
Molecular Weight778.89 g/mol
Exact Mass778.36
IUPAC Namemethyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H47FN8O6/c1-20(2)34(48-41(54)56-5)39(52)50-30-15-25(30)17-32(50)37-44-19-29(46-37)24-11-9-22(10-12-24)7-8-23-13-27(43)36-28(14-23)45-38(47-36)33-18-26-16-31(26)51(33)40(53)35(21(3)4)49-42(55)57-6/h9-14,19-21,25-26,30-35H,15-18H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t25-,26-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyLEIFFJVAVTZXKT-IRBDOOLISA-N
XLogP5.58
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.89
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-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-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46893532) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LEIFFJVAVTZXKT-IRBDOOLISA-N. The full InChI is InChI=1S/C42H47FN8O6/c1-20(2)34(48-41(54)56-5)39(52)50-30-15-25(30)17-32(50)37-44-19-29(46-37)24-11-9-22(10-12-24)7-8-23-13-27(43)36-28(14-23)45-38(47-36)33-18-26-16-31(26)51(33)40(53)35(21(3)4)49-42(55)57-6/h9-14,19-21,25-26,30-35H,15-18H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t25-,26-,30-,31-,32+,33+,34+,35+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 778.89 g/mol, XLogP of 5.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46893532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).