tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C43H49F2N7O6 — CID 59610372

IUPACtert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
InChIInChI=1S/C43H49F2N7O6/c1-24(2)36(50-41(54)56-6)39(53)52-23-31(57-40(44)45)20-35(52)38-47-21-32(48-38)26-11-9-25(10-12-26)27-13-14-29-19-30(16-15-28(29)18-27)33-22-46-37(49-33)34-8-7-17-51(34)42(55)58-43(3,4)5/h9-16,18-19,21-22,24,31,34-36,40H,7-8,17,20,23H2,1-6H3,(H,46,49)(H,47,48)(H,50,54)/t31-,34-,35-,36-/m0/s1
InChIKeyAYFKQPQBIPWTLE-SNZVYYTPSA-N
MW797.90 g/mol
LogP8.62
Rot. Bonds10

About tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59610372) has the molecular formula C43H49F2N7O6 and a molecular weight of 797.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59610372
Molecular FormulaC43H49F2N7O6
Molecular Weight797.90 g/mol
Exact Mass797.37
IUPAC Nametert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
InChIInChI=1S/C43H49F2N7O6/c1-24(2)36(50-41(54)56-6)39(53)52-23-31(57-40(44)45)20-35(52)38-47-21-32(48-38)26-11-9-25(10-12-26)27-13-14-29-19-30(16-15-28(29)18-27)33-22-46-37(49-33)34-8-7-17-51(34)42(55)58-43(3,4)5/h9-16,18-19,21-22,24,31,34-36,40H,7-8,17,20,23H2,1-6H3,(H,46,49)(H,47,48)(H,50,54)/t31-,34-,35-,36-/m0/s1
InChIKeyAYFKQPQBIPWTLE-SNZVYYTPSA-N
XLogP8.62
TPSA154.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.90
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59610372) is tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AYFKQPQBIPWTLE-SNZVYYTPSA-N. The full InChI is InChI=1S/C43H49F2N7O6/c1-24(2)36(50-41(54)56-6)39(53)52-23-31(57-40(44)45)20-35(52)38-47-21-32(48-38)26-11-9-25(10-12-26)27-13-14-29-19-30(16-15-28(29)18-27)33-22-46-37(49-33)34-8-7-17-51(34)42(55)58-43(3,4)5/h9-16,18-19,21-22,24,31,34-36,40H,7-8,17,20,23H2,1-6H3,(H,46,49)(H,47,48)(H,50,54)/t31-,34-,35-,36-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 797.90 g/mol, XLogP of 8.62, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).