(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide

C29H35N3O3 — CID 162677099

IUPAC(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C29H35N3O3/c1-4-9-21(2)20-35-26-15-13-25(14-16-26)27(29(34)31-19-23-10-8-17-30-18-23)32-28(33)22(3)24-11-6-5-7-12-24/h5-8,10-18,21-22,27H,4,9,19-20H2,1-3H3,(H,31,34)(H,32,33)/t21?,22-,27+/m0/s1
InChIKeyIDYOLWUPFLPUOX-GYZHRQORSA-N
MW473.62 g/mol
LogP5.17
Rot. Bonds12

About (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide

(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide (PubChem CID 162677099) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide
PubChem CID162677099
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C29H35N3O3/c1-4-9-21(2)20-35-26-15-13-25(14-16-26)27(29(34)31-19-23-10-8-17-30-18-23)32-28(33)22(3)24-11-6-5-7-12-24/h5-8,10-18,21-22,27H,4,9,19-20H2,1-3H3,(H,31,34)(H,32,33)/t21?,22-,27+/m0/s1
InChIKeyIDYOLWUPFLPUOX-GYZHRQORSA-N
XLogP5.17
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide (CID 162677099) is (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide is CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2cccnc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide?
The InChIKey is IDYOLWUPFLPUOX-GYZHRQORSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-4-9-21(2)20-35-26-15-13-25(14-16-26)27(29(34)31-19-23-10-8-17-30-18-23)32-28(33)22(3)24-11-6-5-7-12-24/h5-8,10-18,21-22,27H,4,9,19-20H2,1-3H3,(H,31,34)(H,32,33)/t21?,22-,27+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide?
(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide has a molecular weight of 473.62 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-2-phenylpropanamide is sourced from PubChem (CID 162677099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).