[(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C29H37F3N2O6 — CID 153438201

About [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

[(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 153438201) has the molecular formula C29H37F3N2O6 and a molecular weight of 566.62 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• PubChem CID: 153438201
• Molecular Formula: C29H37F3N2O6
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.26
• IUPAC Name: [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)C)C(=O)O[C@H](Cc1ccc(C(F)(F)F)nc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H37F3N2O6/c1-27(2,3)16-21(34(7)26(37)40-28(4,5)6)24(35)39-22(25(36)38-18-19-11-9-8-10-12-19)15-20-13-14-23(33-17-20)29(30,31)32/h8-14,17,21-22H,15-16,18H2,1-7H3/t21-,22+/m0/s1
• InChIKey: VLLCUEDXLZLMLL-FCHUYYIVSA-N
• XLogP: 5.97
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The IUPAC name of [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 153438201) is [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

What is the SMILES notation for [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The canonical SMILES for [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)C)C(=O)O[C@H](Cc1ccc(C(F)(F)F)nc1)C(=O)OCc1ccccc1.

What is the InChIKey of [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The InChIKey is VLLCUEDXLZLMLL-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H37F3N2O6/c1-27(2,3)16-21(34(7)26(37)40-28(4,5)6)24(35)39-22(25(36)38-18-19-11-9-8-10-12-19)15-20-13-14-23(33-17-20)29(30,31)32/h8-14,17,21-22H,15-16,18H2,1-7H3/t21-,22+/m0/s1.

What are the key properties of [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

[(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 566.62 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-phenylmethoxy-3-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 153438201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).