[3-[4-(4-fluorophenyl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C34H39F2NO6 — CID 122703510

IUPAC[3-[4-(4-fluorophenyl)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)OC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H39F2NO6/c1-33(2,3)43-32(40)37(6)28(21-34(4,5)36)30(38)42-29(31(39)41-22-24-10-8-7-9-11-24)20-23-12-14-25(15-13-23)26-16-18-27(35)19-17-26/h7-19,28-29H,20-22H2,1-6H3/t28-,29?/m0/s1
InChIKeyULSVTGSKEFPBSU-XLTVJXRZSA-N
MW595.68 g/mol
LogP7.06
Rot. Bonds11

About [3-[4-(4-fluorophenyl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

[3-[4-(4-fluorophenyl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 122703510) has the molecular formula C34H39F2NO6 and a molecular weight of 595.68 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)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[3-[4-(4-fluorophenyl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID122703510
Molecular FormulaC34H39F2NO6
Molecular Weight595.68 g/mol
Exact Mass595.27
IUPAC Name[3-[4-(4-fluorophenyl)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)OC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H39F2NO6/c1-33(2,3)43-32(40)37(6)28(21-34(4,5)36)30(38)42-29(31(39)41-22-24-10-8-7-9-11-24)20-23-12-14-25(15-13-23)26-16-18-27(35)19-17-26/h7-19,28-29H,20-22H2,1-6H3/t28-,29?/m0/s1
InChIKeyULSVTGSKEFPBSU-XLTVJXRZSA-N
XLogP7.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenyl)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 [3-[4-(4-fluorophenyl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 122703510) is [3-[4-(4-fluorophenyl)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 [3-[4-(4-fluorophenyl)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 [3-[4-(4-fluorophenyl)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)OC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of [3-[4-(4-fluorophenyl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is ULSVTGSKEFPBSU-XLTVJXRZSA-N. The full InChI is InChI=1S/C34H39F2NO6/c1-33(2,3)43-32(40)37(6)28(21-34(4,5)36)30(38)42-29(31(39)41-22-24-10-8-7-9-11-24)20-23-12-14-25(15-13-23)26-16-18-27(35)19-17-26/h7-19,28-29H,20-22H2,1-6H3/t28-,29?/m0/s1.
What are the key properties of [3-[4-(4-fluorophenyl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
[3-[4-(4-fluorophenyl)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 595.68 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)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 122703510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).