tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate

C43H48F2N6O4 — CID 70831225

IUPACtert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](C)[C@@H](c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)ccc4-5)cc3[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C43H48F2N6O4/c1-23-18-24(2)51(40(53)55-42(6,7)8)36(23)38-47-32-16-13-26(21-33(32)48-38)25-11-14-28-29-15-12-27(20-31(29)43(44,45)30(28)19-25)34-22-46-37(49-34)35-10-9-17-50(35)39(52)54-41(3,4)5/h11-16,19-24,35-36H,9-10,17-18H2,1-8H3,(H,46,49)(H,47,48)/t23-,24+,35-,36-/m0/s1
InChIKeyRARQNMJYDHVZCF-QWJOLSBWSA-N
MW750.89 g/mol
LogP10.52
Rot. Bonds4

About tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate

tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate (PubChem CID 70831225) has the molecular formula C43H48F2N6O4 and a molecular weight of 750.89 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate
PubChem CID70831225
Molecular FormulaC43H48F2N6O4
Molecular Weight750.89 g/mol
Exact Mass750.37
IUPAC Nametert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](C)[C@@H](c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)ccc4-5)cc3[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C43H48F2N6O4/c1-23-18-24(2)51(40(53)55-42(6,7)8)36(23)38-47-32-16-13-26(21-33(32)48-38)25-11-14-28-29-15-12-27(20-31(29)43(44,45)30(28)19-25)34-22-46-37(49-34)35-10-9-17-50(35)39(52)54-41(3,4)5/h11-16,19-24,35-36H,9-10,17-18H2,1-8H3,(H,46,49)(H,47,48)/t23-,24+,35-,36-/m0/s1
InChIKeyRARQNMJYDHVZCF-QWJOLSBWSA-N
XLogP10.52
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ledipasvir
CID 67505836
Ravidasvir
CID 52918888
Mk-8325
CID 126480214
methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46892884
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46893797
((S)-1-[(S)-2-[5-(4'-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-benzoimidazol-5-yl]-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 49868881
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49870258
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49870286
methyl N-[(1S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoro-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 50913104
((S)-1-{(2S,4S)-2-[5-(4'-{2-[(2S,4S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-4-methyl-pyrrolidin-2-yl]-1H-imidazol-4-yl}-biphenyl-4-yl)-1H-benzoimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 53389570
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53390385
methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53391312

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate (CID 70831225) is tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](C)[C@@H](c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)ccc4-5)cc3[nH]2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate?
The InChIKey is RARQNMJYDHVZCF-QWJOLSBWSA-N. The full InChI is InChI=1S/C43H48F2N6O4/c1-23-18-24(2)51(40(53)55-42(6,7)8)36(23)38-47-32-16-13-26(21-33(32)48-38)25-11-14-28-29-15-12-27(20-31(29)43(44,45)30(28)19-25)34-22-46-37(49-34)35-10-9-17-50(35)39(52)54-41(3,4)5/h11-16,19-24,35-36H,9-10,17-18H2,1-8H3,(H,46,49)(H,47,48)/t23-,24+,35-,36-/m0/s1.
What are the key properties of tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate has a molecular weight of 750.89 g/mol, XLogP of 10.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70831225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).