(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide

C22H28N4O3 — CID 70439305

IUPAC(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C)C(=O)N/C=C/Cc1cccnc1
InChIInChI=1S/C22H28N4O3/c1-16(21(28)24-13-5-7-18-6-4-12-23-15-18)25-22(29)20(26(2)3)14-17-8-10-19(27)11-9-17/h4-6,8-13,15-16,20,27H,7,14H2,1-3H3,(H,24,28)(H,25,29)/b13-5+/t16-,20+/m1/s1
InChIKeyPHSUZIJFDNWSDW-UEELIMTPSA-N
MW396.49 g/mol
LogP1.64
Rot. Bonds9

About (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide

(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide (PubChem CID 70439305) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide
PubChem CID70439305
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C)C(=O)N/C=C/Cc1cccnc1
InChIInChI=1S/C22H28N4O3/c1-16(21(28)24-13-5-7-18-6-4-12-23-15-18)25-22(29)20(26(2)3)14-17-8-10-19(27)11-9-17/h4-6,8-13,15-16,20,27H,7,14H2,1-3H3,(H,24,28)(H,25,29)/b13-5+/t16-,20+/m1/s1
InChIKeyPHSUZIJFDNWSDW-UEELIMTPSA-N
XLogP1.64
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide with MolForge

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Related Compounds

[1-[[(E)-3-(4-hydroxyphenyl)prop-1-enyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 70362776
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide
CID 70362812
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
CID 70362543
(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 61155412
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 61148036
2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 104905410
(2S)-2-(dimethylamino)-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 86285465
(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propanamide
CID 70366423
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-1-enylamino)propan-2-yl]propanamide
CID 70362600
(2S)-4-methyl-2-[methyl(propan-2-yl)amino]-1-pyridin-3-ylpentan-3-one
CID 177080585
2-amino-3-(4-hydroxyphenyl)-N-pyridin-3-ylpropanamide
CID 76892449
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide?
The IUPAC name of (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide (CID 70439305) is (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide is C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C)C(=O)N/C=C/Cc1cccnc1.
What is the InChIKey of (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide?
The InChIKey is PHSUZIJFDNWSDW-UEELIMTPSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16(21(28)24-13-5-7-18-6-4-12-23-15-18)25-22(29)20(26(2)3)14-17-8-10-19(27)11-9-17/h4-6,8-13,15-16,20,27H,7,14H2,1-3H3,(H,24,28)(H,25,29)/b13-5+/t16-,20+/m1/s1.
What are the key properties of (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide?
(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide has a molecular weight of 396.49 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide is sourced from PubChem (CID 70439305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).