(2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide

C46H54F4N6O4 — CID 163702162

About (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide

(2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide (PubChem CID 163702162) has the molecular formula C46H54F4N6O4 and a molecular weight of 830.97 g/mol. Its IUPAC name is (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide
• PubChem CID: 163702162
• Molecular Formula: C46H54F4N6O4
• Molecular Weight: 830.97 g/mol
• Exact Mass: 830.41
• IUPAC Name: (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)[C@@]1(C)CCC(F)(F)CO1)c1ncc(-c2ccc([C@H]3C#C[C@@H]3c3ccc(-c4cnc([C@@H](NC(=O)[C@@]5(C)CCC(F)(F)CO5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C46H54F4N6O4/c1-41(2,3)35(55-39(57)43(7)19-21-45(47,48)25-59-43)37-51-23-33(53-37)29-13-9-27(10-14-29)31-17-18-32(31)28-11-15-30(16-12-28)34-24-52-38(54-34)36(42(4,5)6)56-40(58)44(8)20-22-46(49,50)26-60-44/h9-16,23-24,31-32,35-36H,19-22,25-26H2,1-8H3,(H,51,53)(H,52,54)(H,55,57)(H,56,58)/t31-,32-,35-,36?,43-,44-/m1/s1
• InChIKey: KBYLAVCPCLWEJC-JDMSQSPWSA-N
• XLogP: 9.17
• TPSA: 134.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.97
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?

The IUPAC name of (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide (CID 163702162) is (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide.

What is the SMILES notation for (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?

The canonical SMILES for (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide is CC(C)(C)C(NC(=O)[C@@]1(C)CCC(F)(F)CO1)c1ncc(-c2ccc([C@H]3C#C[C@@H]3c3ccc(-c4cnc([C@@H](NC(=O)[C@@]5(C)CCC(F)(F)CO5)C(C)(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?

The InChIKey is KBYLAVCPCLWEJC-JDMSQSPWSA-N. The full InChI is InChI=1S/C46H54F4N6O4/c1-41(2,3)35(55-39(57)43(7)19-21-45(47,48)25-59-43)37-51-23-33(53-37)29-13-9-27(10-14-29)31-17-18-32(31)28-11-15-30(16-12-28)34-24-52-38(54-34)36(42(4,5)6)56-40(58)44(8)20-22-46(49,50)26-60-44/h9-16,23-24,31-32,35-36H,19-22,25-26H2,1-8H3,(H,51,53)(H,52,54)(H,55,57)(H,56,58)/t31-,32-,35-,36?,43-,44-/m1/s1.

What are the key properties of (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?

(2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide has a molecular weight of 830.97 g/mol, XLogP of 9.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[5-[4-[(1S,4S)-4-[4-[2-[(1S)-1-[[(2R)-5,5-difluoro-2-methyloxane-2-carbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]cyclobut-2-yn-1-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide is sourced from PubChem (CID 163702162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).