methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H48F2N8O6 — CID 90369873

IUPACmethyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H48F2N8O6/c1-21(2)35(49-41(55)57-5)39(53)51-19-27(43)17-33(51)37-45-29-13-11-25(15-31(29)47-37)23-7-9-24(10-8-23)26-12-14-30-32(16-26)48-38(46-30)34-18-28(44)20-52(34)40(54)36(22(3)4)50-42(56)58-6/h7-16,21-22,27-28,33-36H,17-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t27-,28-,33+,34+,35+,36+/m1/s1
InChIKeyMOBZMOXIXQMKMJ-JORZLXMFSA-N
MW798.89 g/mol
LogP6.76
Rot. Bonds10

About methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90369873) has the molecular formula C42H48F2N8O6 and a molecular weight of 798.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90369873
Molecular FormulaC42H48F2N8O6
Molecular Weight798.89 g/mol
Exact Mass798.37
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H48F2N8O6/c1-21(2)35(49-41(55)57-5)39(53)51-19-27(43)17-33(51)37-45-29-13-11-25(15-31(29)47-37)23-7-9-24(10-8-23)26-12-14-30-32(16-26)48-38(46-30)34-18-28(44)20-52(34)40(54)36(22(3)4)50-42(56)58-6/h7-16,21-22,27-28,33-36H,17-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t27-,28-,33+,34+,35+,36+/m1/s1
InChIKeyMOBZMOXIXQMKMJ-JORZLXMFSA-N
XLogP6.76
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-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-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90369873) is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MOBZMOXIXQMKMJ-JORZLXMFSA-N. The full InChI is InChI=1S/C42H48F2N8O6/c1-21(2)35(49-41(55)57-5)39(53)51-19-27(43)17-33(51)37-45-29-13-11-25(15-31(29)47-37)23-7-9-24(10-8-23)26-12-14-30-32(16-26)48-38(46-30)34-18-28(44)20-52(34)40(54)36(22(3)4)50-42(56)58-6/h7-16,21-22,27-28,33-36H,17-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t27-,28-,33+,34+,35+,36+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 798.89 g/mol, XLogP of 6.76, 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-[(2S,4R)-4-fluoro-2-[6-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90369873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).