[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C39H52F4N2O10 — CID 155282646

About [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 155282646) has the molecular formula C39H52F4N2O10 and a molecular weight of 784.84 g/mol. Its IUPAC name is [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• PubChem CID: 155282646
• Molecular Formula: C39H52F4N2O10
• Molecular Weight: 784.84 g/mol
• Exact Mass: 784.36
• IUPAC Name: [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• SMILES: CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H52F4N2O10/c1-24(2)20-29(34(48)52-25(3)33(47)51-23-27-14-12-11-13-15-27)44(9)32(46)31(21-26-16-18-28(19-17-26)54-39(41,42)43)53-35(49)30(22-38(7,8)40)45(10)36(50)55-37(4,5)6/h11-19,24-25,29-31H,20-23H2,1-10H3/t25-,29+,30+,31-/m1/s1
• InChIKey: GUSQWHQAUGCDHT-CBZTZNMZSA-N
• XLogP: 6.96
• TPSA: 137.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.84
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The IUPAC name of [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 155282646) is [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

What is the SMILES notation for [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The canonical SMILES for [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(OC(F)(F)F)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The InChIKey is GUSQWHQAUGCDHT-CBZTZNMZSA-N. The full InChI is InChI=1S/C39H52F4N2O10/c1-24(2)20-29(34(48)52-25(3)33(47)51-23-27-14-12-11-13-15-27)44(9)32(46)31(21-26-16-18-28(19-17-26)54-39(41,42)43)53-35(49)30(22-38(7,8)40)45(10)36(50)55-37(4,5)6/h11-19,24-25,29-31H,20-23H2,1-10H3/t25-,29+,30+,31-/m1/s1.

What are the key properties of [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 784.84 g/mol, XLogP of 6.96, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 155282646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).