[(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate

C50H70F2N8O6 — CID 135301224

About [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate

[(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate (PubChem CID 135301224) has the molecular formula C50H70F2N8O6 and a molecular weight of 917.16 g/mol. Its IUPAC name is [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
• PubChem CID: 135301224
• Molecular Formula: C50H70F2N8O6
• Molecular Weight: 917.16 g/mol
• Exact Mass: 916.54
• IUPAC Name: [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)O[C@@](C)(C(=O)N[C@H](c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)[C@](C)(OC(O)N(C)C)C(C)(C)CF)C(C)(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)(C)C)C(C)(C)CF
• InChI: InChI=1S/C50H70F2N8O6/c1-45(2,3)37(57-41(61)49(11,47(7,8)27-51)65-43(63)59(13)14)39-53-33-23-21-31(25-35(33)55-39)29-17-19-30(20-18-29)32-22-24-34-36(26-32)56-40(54-34)38(46(4,5)6)58-42(62)50(12,48(9,10)28-52)66-44(64)60(15)16/h17-26,37-38,43,63H,27-28H2,1-16H3,(H,53,55)(H,54,56)(H,57,61)(H,58,62)/t37-,38-,43?,49+,50+/m1/s1
• InChIKey: JJCBDKNNLQEAIY-FHBIRKTQSA-N
• XLogP: 9.24
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.16
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate (CID 135301224) is [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@@](C)(C(=O)N[C@H](c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H](NC(=O)[C@](C)(OC(O)N(C)C)C(C)(C)CF)C(C)(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)(C)C)C(C)(C)CF.

What is the InChIKey of [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate?

The InChIKey is JJCBDKNNLQEAIY-FHBIRKTQSA-N. The full InChI is InChI=1S/C50H70F2N8O6/c1-45(2,3)37(57-41(61)49(11,47(7,8)27-51)65-43(63)59(13)14)39-53-33-23-21-31(25-35(33)55-39)29-17-19-30(20-18-29)32-22-24-34-36(26-32)56-40(54-34)38(46(4,5)6)58-42(62)50(12,48(9,10)28-52)66-44(64)60(15)16/h17-26,37-38,43,63H,27-28H2,1-16H3,(H,53,55)(H,54,56)(H,57,61)(H,58,62)/t37-,38-,43?,49+,50+/m1/s1.

What are the key properties of [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate?

[(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate has a molecular weight of 917.16 g/mol, XLogP of 9.24, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(1S)-1-[6-[4-[2-[(1S)-1-[[(2R)-2-[dimethylamino(hydroxy)methoxy]-4-fluoro-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]amino]-4-fluoro-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 135301224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).