(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid

C40H46FN3O7 — CID 57169803

IUPAC(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)C(N)CCc1cc(O)ccc1C[C@H](NC(=O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C40H46FN3O7/c1-40(2,3)51-39(49)33(42)20-16-28-22-32(45)19-15-29(28)23-35(38(47)48)43-36(46)12-8-5-9-21-50-37-25-30(26-10-6-4-7-11-26)24-34(44-37)27-13-17-31(41)18-14-27/h4,6-7,10-11,13-15,17-19,22,24-25,33,35,45H,5,8-9,12,16,20-21,23,42H2,1-3H3,(H,43,46)(H,47,48)/t33?,35-/m0/s1
InChIKeyKAZAQAWRGAHQPR-XZEQTHJSSA-N
MW699.82 g/mol
LogP6.61
Rot. Bonds17

About (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid

(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid (PubChem CID 57169803) has the molecular formula C40H46FN3O7 and a molecular weight of 699.82 g/mol. Its IUPAC name is (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid
PubChem CID57169803
Molecular FormulaC40H46FN3O7
Molecular Weight699.82 g/mol
Exact Mass699.33
IUPAC Name(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid
SMILESCC(C)(C)OC(=O)C(N)CCc1cc(O)ccc1C[C@H](NC(=O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C40H46FN3O7/c1-40(2,3)51-39(49)33(42)20-16-28-22-32(45)19-15-29(28)23-35(38(47)48)43-36(46)12-8-5-9-21-50-37-25-30(26-10-6-4-7-11-26)24-34(44-37)27-13-17-31(41)18-14-27/h4,6-7,10-11,13-15,17-19,22,24-25,33,35,45H,5,8-9,12,16,20-21,23,42H2,1-3H3,(H,43,46)(H,47,48)/t33?,35-/m0/s1
InChIKeyKAZAQAWRGAHQPR-XZEQTHJSSA-N
XLogP6.61
TPSA161.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid?
The IUPAC name of (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid (CID 57169803) is (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid is CC(C)(C)OC(=O)C(N)CCc1cc(O)ccc1C[C@H](NC(=O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid?
The InChIKey is KAZAQAWRGAHQPR-XZEQTHJSSA-N. The full InChI is InChI=1S/C40H46FN3O7/c1-40(2,3)51-39(49)33(42)20-16-28-22-32(45)19-15-29(28)23-35(38(47)48)43-36(46)12-8-5-9-21-50-37-25-30(26-10-6-4-7-11-26)24-34(44-37)27-13-17-31(41)18-14-27/h4,6-7,10-11,13-15,17-19,22,24-25,33,35,45H,5,8-9,12,16,20-21,23,42H2,1-3H3,(H,43,46)(H,47,48)/t33?,35-/m0/s1.
What are the key properties of (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid?
(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid has a molecular weight of 699.82 g/mol, XLogP of 6.61, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]propanoic acid is sourced from PubChem (CID 57169803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).