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

C29H37N3O2 — CID 67436806

IUPAC(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CN(C)c2ccncc2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C29H37N3O2/c1-5-9-22(2)21-34-27-14-12-25(13-15-27)28(20-32(4)26-16-18-30-19-17-26)31-29(33)23(3)24-10-7-6-8-11-24/h6-8,10-19,22-23,28H,5,9,20-21H2,1-4H3,(H,31,33)/t22?,23-,28-/m0/s1
InChIKeyHOPOLBYBMZCZQK-POYSAHEBSA-N
MW459.63 g/mol
LogP5.99
Rot. Bonds12

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

(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide (PubChem CID 67436806) 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-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide
PubChem CID67436806
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CN(C)c2ccncc2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C29H37N3O2/c1-5-9-22(2)21-34-27-14-12-25(13-15-27)28(20-32(4)26-16-18-30-19-17-26)31-29(33)23(3)24-10-7-6-8-11-24/h6-8,10-19,22-23,28H,5,9,20-21H2,1-4H3,(H,31,33)/t22?,23-,28-/m0/s1
InChIKeyHOPOLBYBMZCZQK-POYSAHEBSA-N
XLogP5.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 67438825
N-[2-(2-aminopropylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 75631226
(2S)-2-amino-3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 51355030
(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 67437012
N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565
(2S)-N-[(1R)-2-amino-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-phenylpropanamide
CID 51354470
(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 162664171
N-[[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 129058692
tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
CID 162652578
(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
CID 67438225
N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide
CID 129058709
(2S)-N-[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-2-phenylpropanamide
CID 118730013

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide (CID 67436806) is (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide is CCCC(C)COc1ccc([C@H](CN(C)c2ccncc2)NC(=O)[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide?
The InChIKey is HOPOLBYBMZCZQK-POYSAHEBSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-5-9-22(2)21-34-27-14-12-25(13-15-27)28(20-32(4)26-16-18-30-19-17-26)31-29(33)23(3)24-10-7-6-8-11-24/h6-8,10-19,22-23,28H,5,9,20-21H2,1-4H3,(H,31,33)/t22?,23-,28-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide?
(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide has a molecular weight of 459.63 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 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-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide is sourced from PubChem (CID 67436806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).