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

C42H46F4N8O6 — CID 50913104

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H46F4N8O6/c1-21(2)33(51-39(57)59-5)37(55)53-19-41(43,44)17-31(53)35-47-27-13-11-25(15-29(27)49-35)23-7-9-24(10-8-23)26-12-14-28-30(16-26)50-36(48-28)32-18-42(45,46)20-54(32)38(56)34(22(3)4)52-40(58)60-6/h7-16,21-22,31-34H,17-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t31-,32-,33-,34-/m0/s1
InChIKeyYNULHMMJSRXVNE-CUPIEXAXSA-N
MW834.87 g/mol
LogP7.35
Rot. Bonds10

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

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 50913104) has the molecular formula C42H46F4N8O6 and a molecular weight of 834.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID50913104
Molecular FormulaC42H46F4N8O6
Molecular Weight834.87 g/mol
Exact Mass834.35
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H46F4N8O6/c1-21(2)33(51-39(57)59-5)37(55)53-19-41(43,44)17-31(53)35-47-27-13-11-25(15-29(27)49-35)23-7-9-24(10-8-23)26-12-14-28-30(16-26)50-36(48-28)32-18-42(45,46)20-54(32)38(56)34(22(3)4)52-40(58)60-6/h7-16,21-22,31-34H,17-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t31-,32-,33-,34-/m0/s1
InChIKeyYNULHMMJSRXVNE-CUPIEXAXSA-N
XLogP7.35
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.87
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-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)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 50913104) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC(F)(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)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YNULHMMJSRXVNE-CUPIEXAXSA-N. The full InChI is InChI=1S/C42H46F4N8O6/c1-21(2)33(51-39(57)59-5)37(55)53-19-41(43,44)17-31(53)35-47-27-13-11-25(15-29(27)49-35)23-7-9-24(10-8-23)26-12-14-28-30(16-26)50-36(48-28)32-18-42(45,46)20-54(32)38(56)34(22(3)4)52-40(58)60-6/h7-16,21-22,31-34H,17-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t31-,32-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 834.87 g/mol, XLogP of 7.35, 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)-2-[6-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 50913104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).