pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride

C27H31ClN2O4 — CID 161246812

IUPACpyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride
SMILESCN(CCc1ccccc1)C(=O)[C@H](CCc1ccc(O)cc1)CC(=O)OCc1ccncc1.Cl
InChIInChI=1S/C27H30N2O4.ClH/c1-29(18-15-21-5-3-2-4-6-21)27(32)24(10-7-22-8-11-25(30)12-9-22)19-26(31)33-20-23-13-16-28-17-14-23;/h2-6,8-9,11-14,16-17,24,30H,7,10,15,18-20H2,1H3;1H/t24-;/m1./s1
InChIKeyUDGBGVKVQJNGBU-GJFSDDNBSA-N
MW483.01 g/mol
LogP4.59
Rot. Bonds11

About pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride

pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride (PubChem CID 161246812) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride.

Molecular Properties

Compound Namepyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride
PubChem CID161246812
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Namepyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride
SMILESCN(CCc1ccccc1)C(=O)[C@H](CCc1ccc(O)cc1)CC(=O)OCc1ccncc1.Cl
InChIInChI=1S/C27H30N2O4.ClH/c1-29(18-15-21-5-3-2-4-6-21)27(32)24(10-7-22-8-11-25(30)12-9-22)19-26(31)33-20-23-13-16-28-17-14-23;/h2-6,8-9,11-14,16-17,24,30H,7,10,15,18-20H2,1H3;1H/t24-;/m1./s1
InChIKeyUDGBGVKVQJNGBU-GJFSDDNBSA-N
XLogP4.59
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hnpsPLA2-IIa Inhibitor, 2f
CID 57339609
hnpsPLA2-IIa Inhibitor, 2h
CID 57339611
1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-2-phenylethanone chloride
CID 16196001
7-(4-Methoxy-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 44330932
N-(4-Methoxy-benzyl)-N-pyridin-4-ylmethyl-succinamic acid
CID 656291
Ethyl 4-(4-methoxybenzyl)-1-(3-pyridinylacetyl)-4-piperidinecarboxylate
CID 16190615
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid
CID 44461144
(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid
CID 44461156
(2R)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid
CID 44461158
Pyridinium, (oxybis(p-phenylylene)bis(2-oxoethylene))bis(4-hydroxymethyl-, dibromide
CID 3048454
Ethyl 4-(4-methoxybenzyl)-1-(3-pyridin-3-ylpropanoyl)piperidine-4-carboxylate
CID 16189014
(3S*,4R*)-1-[(2-ethoxyphenyl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 70710098

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride?
The IUPAC name of pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride (CID 161246812) is pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride.
What is the SMILES notation for pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride?
The canonical SMILES for pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride is CN(CCc1ccccc1)C(=O)[C@H](CCc1ccc(O)cc1)CC(=O)OCc1ccncc1.Cl.
What is the InChIKey of pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride?
The InChIKey is UDGBGVKVQJNGBU-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H30N2O4.ClH/c1-29(18-15-21-5-3-2-4-6-21)27(32)24(10-7-22-8-11-25(30)12-9-22)19-26(31)33-20-23-13-16-28-17-14-23;/h2-6,8-9,11-14,16-17,24,30H,7,10,15,18-20H2,1H3;1H/t24-;/m1./s1.
What are the key properties of pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride?
pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride has a molecular weight of 483.01 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride is sourced from PubChem (CID 161246812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).