methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H48F2N8O8 — CID 58348629

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3OC(F)(F)O4)cc2[nH]1)C(C)C
InChIInChI=1S/C43H48F2N8O8/c1-21(2)33(50-41(56)58-5)39(54)52-17-7-9-31(52)37-46-27-15-11-23(19-29(27)48-37)25-13-14-26(36-35(25)60-43(44,45)61-36)24-12-16-28-30(20-24)49-38(47-28)32-10-8-18-53(32)40(55)34(22(3)4)51-42(57)59-6/h11-16,19-22,31-34H,7-10,17-18H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t31-,32-,33-,34-/m0/s1
InChIKeyHYHGVJWJXQEDCC-CUPIEXAXSA-N
MW842.90 g/mol
LogP7.18
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58348629) has the molecular formula C43H48F2N8O8 and a molecular weight of 842.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58348629
Molecular FormulaC43H48F2N8O8
Molecular Weight842.90 g/mol
Exact Mass842.36
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3OC(F)(F)O4)cc2[nH]1)C(C)C
InChIInChI=1S/C43H48F2N8O8/c1-21(2)33(50-41(56)58-5)39(54)52-17-7-9-31(52)37-46-27-15-11-23(19-29(27)48-37)25-13-14-26(36-35(25)60-43(44,45)61-36)24-12-16-28-30(20-24)49-38(47-28)32-10-8-18-53(32)40(55)34(22(3)4)51-42(57)59-6/h11-16,19-22,31-34H,7-10,17-18H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t31-,32-,33-,34-/m0/s1
InChIKeyHYHGVJWJXQEDCC-CUPIEXAXSA-N
XLogP7.18
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.90
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-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)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58348629) is methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-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)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3OC(F)(F)O4)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HYHGVJWJXQEDCC-CUPIEXAXSA-N. The full InChI is InChI=1S/C43H48F2N8O8/c1-21(2)33(50-41(56)58-5)39(54)52-17-7-9-31(52)37-46-27-15-11-23(19-29(27)48-37)25-13-14-26(36-35(25)60-43(44,45)61-36)24-12-16-28-30(20-24)49-38(47-28)32-10-8-18-53(32)40(55)34(22(3)4)51-42(57)59-6/h11-16,19-22,31-34H,7-10,17-18H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t31-,32-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 842.90 g/mol, XLogP of 7.18, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[2,2-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).