[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate

C41H56F4N2O10 — CID 155170438

About [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate

[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate (PubChem CID 155170438) has the molecular formula C41H56F4N2O10 and a molecular weight of 812.90 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate
• PubChem CID: 155170438
• Molecular Formula: C41H56F4N2O10
• Molecular Weight: 812.90 g/mol
• Exact Mass: 812.39
• IUPAC Name: [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate
• SMILES: C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](CCc1ccc(OC(F)(F)F)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H56F4N2O10/c1-26(34(49)53-25-28-15-13-12-14-16-28)54-35(50)30(23-38(2,3)4)46(10)33(48)32(22-19-27-17-20-29(21-18-27)56-41(43,44)45)55-36(51)31(24-40(8,9)42)47(11)37(52)57-39(5,6)7/h12-18,20-21,26,30-32H,19,22-25H2,1-11H3/t26-,30+,31+,32-/m1/s1
• InChIKey: IXHALFOXBFOCSM-SSHYCOHZSA-N
• XLogP: 7.74
• TPSA: 137.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.90
LogP ≤ 5	7.74
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-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate?

The IUPAC name of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate (CID 155170438) is [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate.

What is the SMILES notation for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate?

The canonical SMILES for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate is C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](CCc1ccc(OC(F)(F)F)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate?

The InChIKey is IXHALFOXBFOCSM-SSHYCOHZSA-N. The full InChI is InChI=1S/C41H56F4N2O10/c1-26(34(49)53-25-28-15-13-12-14-16-28)54-35(50)30(23-38(2,3)4)46(10)33(48)32(22-19-27-17-20-29(21-18-27)56-41(43,44)45)55-36(51)31(24-40(8,9)42)47(11)37(52)57-39(5,6)7/h12-18,20-21,26,30-32H,19,22-25H2,1-11H3/t26-,30+,31+,32-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate?

[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate has a molecular weight of 812.90 g/mol, XLogP of 7.74, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethoxy)phenyl]butanoyl]-methylamino]-4,4-dimethylpentanoate is sourced from PubChem (CID 155170438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).