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

C29H37N3O2 — CID 51355323

IUPAC(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CNCc2ccccn2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C29H37N3O2/c1-4-10-22(2)21-34-27-16-14-25(15-17-27)28(20-30-19-26-13-8-9-18-31-26)32-29(33)23(3)24-11-6-5-7-12-24/h5-9,11-18,22-23,28,30H,4,10,19-21H2,1-3H3,(H,32,33)/t22?,23-,28-/m0/s1
InChIKeyOTFJZTOJWLNQRE-POYSAHEBSA-N
MW459.63 g/mol
LogP5.65
Rot. Bonds13

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

(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide (PubChem CID 51355323) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide
PubChem CID51355323
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CNCc2ccccn2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C29H37N3O2/c1-4-10-22(2)21-34-27-16-14-25(15-17-27)28(20-30-19-26-13-8-9-18-31-26)32-29(33)23(3)24-11-6-5-7-12-24/h5-9,11-18,22-23,28,30H,4,10,19-21H2,1-3H3,(H,32,33)/t22?,23-,28-/m0/s1
InChIKeyOTFJZTOJWLNQRE-POYSAHEBSA-N
XLogP5.65
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.65
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-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide (CID 51355323) is (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide is CCCC(C)COc1ccc([C@H](CNCc2ccccn2)NC(=O)[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide?
The InChIKey is OTFJZTOJWLNQRE-POYSAHEBSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-4-10-22(2)21-34-27-16-14-25(15-17-27)28(20-30-19-26-13-8-9-18-31-26)32-29(33)23(3)24-11-6-5-7-12-24/h5-9,11-18,22-23,28,30H,4,10,19-21H2,1-3H3,(H,32,33)/t22?,23-,28-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide?
(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide has a molecular weight of 459.63 g/mol, XLogP of 5.65, 13 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-(pyridin-2-ylmethylamino)ethyl]-2-phenylpropanamide is sourced from PubChem (CID 51355323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).