[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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

C61H76F2N2O12 — CID 161481956

IUPAC[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1.CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H42FNO7.C28H34FNO5/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;1-28(2,29)18-24(30-3)26(31)35-25(27(32)34-19-21-7-5-4-6-8-21)17-20-9-11-22(12-10-20)23-13-15-33-16-14-23/h7-16,27-28H,17-22H2,1-6H3;4-13,24-25,30H,14-19H2,1-3H3/t27-,28+;24-,25+/m00/s1
InChIKeyWEMCWJZXFPJTRG-JYXNCZHOSA-N
MW1067.28 g/mol
LogP10.48
Rot. Bonds22

About [(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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 161481956) has the molecular formula C61H76F2N2O12 and a molecular weight of 1067.28 g/mol. Its IUPAC name is [(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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 CID161481956
Molecular FormulaC61H76F2N2O12
Molecular Weight1067.28 g/mol
Exact Mass1066.54
IUPAC Name[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1.CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H42FNO7.C28H34FNO5/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;1-28(2,29)18-24(30-3)26(31)35-25(27(32)34-19-21-7-5-4-6-8-21)17-20-9-11-22(12-10-20)23-13-15-33-16-14-23/h7-16,27-28H,17-22H2,1-6H3;4-13,24-25,30H,14-19H2,1-3H3/t27-,28+;24-,25+/m00/s1
InChIKeyWEMCWJZXFPJTRG-JYXNCZHOSA-N
XLogP10.48
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.28
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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 161481956) is [(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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)OCc1ccccc1.CN[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]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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 WEMCWJZXFPJTRG-JYXNCZHOSA-N. The full InChI is InChI=1S/C33H42FNO7.C28H34FNO5/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;1-28(2,29)18-24(30-3)26(31)35-25(27(32)34-19-21-7-5-4-6-8-21)17-20-9-11-22(12-10-20)23-13-15-33-16-14-23/h7-16,27-28H,17-22H2,1-6H3;4-13,24-25,30H,14-19H2,1-3H3/t27-,28+;24-,25+/m00/s1.
What are the key properties of [(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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 1067.28 g/mol, XLogP of 10.48, 22 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]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;[(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 161481956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).