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

C30H39F3N2O6 — CID 139569498

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

[(2R)-1-oxo-1-phenylmethoxy-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 139569498) has the molecular formula C30H39F3N2O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylmethoxy-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-phenylmethoxy-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• PubChem CID: 139569498
• Molecular Formula: C30H39F3N2O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.28
• IUPAC Name: [(2R)-1-oxo-1-phenylmethoxy-4-[6-(trifluoromethyl)-3-pyridinyl]butan-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](CCc1ccc(C(F)(F)F)nc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H39F3N2O6/c1-28(2,3)17-22(35(7)27(38)41-29(4,5)6)25(36)40-23(26(37)39-19-21-11-9-8-10-12-21)15-13-20-14-16-24(34-18-20)30(31,32)33/h8-12,14,16,18,22-23H,13,15,17,19H2,1-7H3/t22-,23+/m0/s1
• InChIKey: QWTHCUQSGCJSGU-XZOQPEGZSA-N
• XLogP: 6.36
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	6.36
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-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The IUPAC name of [(2R)-1-oxo-1-phenylmethoxy-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 139569498) is [(2R)-1-oxo-1-phenylmethoxy-4-[6-(trifluoromethyl)-3-pyridinyl]butan-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-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The canonical SMILES for [(2R)-1-oxo-1-phenylmethoxy-4-[6-(trifluoromethyl)-3-pyridinyl]butan-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](CCc1ccc(C(F)(F)F)nc1)C(=O)OCc1ccccc1.

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

The InChIKey is QWTHCUQSGCJSGU-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H39F3N2O6/c1-28(2,3)17-22(35(7)27(38)41-29(4,5)6)25(36)40-23(26(37)39-19-21-11-9-8-10-12-21)15-13-20-14-16-24(34-18-20)30(31,32)33/h8-12,14,16,18,22-23H,13,15,17,19H2,1-7H3/t22-,23+/m0/s1.

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

[(2R)-1-oxo-1-phenylmethoxy-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 580.64 g/mol, XLogP of 6.36, 10 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-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 139569498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).