(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C59H78F2N2O14 — CID 159297345

About (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 159297345) has the molecular formula C59H78F2N2O14 and a molecular weight of 1077.27 g/mol. Its IUPAC name is (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• PubChem CID: 159297345
• Molecular Formula: C59H78F2N2O14
• Molecular Weight: 1077.27 g/mol
• Exact Mass: 1076.54
• IUPAC Name: (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)O.CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H42FNO7.C26H36FNO7/c1-32(2,3)42-31(38)35(6)27(21-33(4,5)34)29(36)41-28(30(37)40-22-24-10-8-7-9-11-24)20-23-12-14-25(15-13-23)26-16-18-39-19-17-26;1-25(2,3)35-24(32)28(6)20(16-26(4,5)27)23(31)34-21(22(29)30)15-17-7-9-18(10-8-17)19-11-13-33-14-12-19/h7-16,27-28H,17-22H2,1-6H3;7-11,20-21H,12-16H2,1-6H3,(H,29,30)/t27-,28+;20-,21+/m00/s1
• InChIKey: LAWXTNXILLSARX-OHCZXJJMSA-N
• XLogP: 10.46
• TPSA: 193.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.27
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The IUPAC name of (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 159297345) is (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

What is the SMILES notation for (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The canonical SMILES for (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)O.CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

The InChIKey is LAWXTNXILLSARX-OHCZXJJMSA-N. The full InChI is InChI=1S/C33H42FNO7.C26H36FNO7/c1-32(2,3)42-31(38)35(6)27(21-33(4,5)34)29(36)41-28(30(37)40-22-24-10-8-7-9-11-24)20-23-12-14-25(15-13-23)26-16-18-39-19-17-26;1-25(2,3)35-24(32)28(6)20(16-26(4,5)27)23(31)34-21(22(29)30)15-17-7-9-18(10-8-17)19-11-13-33-14-12-19/h7-16,27-28H,17-22H2,1-6H3;7-11,20-21H,12-16H2,1-6H3,(H,29,30)/t27-,28+;20-,21+/m00/s1.

What are the key properties of (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?

(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 1077.27 g/mol, XLogP of 10.46, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid;[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 159297345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).