2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride

C28H39ClN2O4 — CID 67690489

IUPAC2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
SMILESCCCC(NC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O.Cl
InChIInChI=1S/C28H38N2O4.ClH/c1-4-9-25(27(33)34)29-26(32)22(16-21-10-6-5-7-11-21)19-30-15-14-28(3,20(2)18-30)23-12-8-13-24(31)17-23;/h5-8,10-13,17,20,22,25,31H,4,9,14-16,18-19H2,1-3H3,(H,29,32)(H,33,34);1H
InChIKeyRRLFDMITNXEDNQ-UHFFFAOYSA-N
MW503.08 g/mol
LogP4.64
Rot. Bonds10

About 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride

2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride (PubChem CID 67690489) has the molecular formula C28H39ClN2O4 and a molecular weight of 503.08 g/mol. Its IUPAC name is 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
PubChem CID67690489
Molecular FormulaC28H39ClN2O4
Molecular Weight503.08 g/mol
Exact Mass502.26
IUPAC Name2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
SMILESCCCC(NC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O.Cl
InChIInChI=1S/C28H38N2O4.ClH/c1-4-9-25(27(33)34)29-26(32)22(16-21-10-6-5-7-11-21)19-30-15-14-28(3,20(2)18-30)23-12-8-13-24(31)17-23;/h5-8,10-13,17,20,22,25,31H,4,9,14-16,18-19H2,1-3H3,(H,29,32)(H,33,34);1H
InChIKeyRRLFDMITNXEDNQ-UHFFFAOYSA-N
XLogP4.64
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.08
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride with MolForge

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Related Compounds

2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102
3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 76754485
(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid
CID 50943207
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505
1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
CID 91032344
2-[[4-[cyclohexyl-[2-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]ethyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 67794785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride?
The IUPAC name of 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride (CID 67690489) is 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride is CCCC(NC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O.Cl.
What is the InChIKey of 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride?
The InChIKey is RRLFDMITNXEDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4.ClH/c1-4-9-25(27(33)34)29-26(32)22(16-21-10-6-5-7-11-21)19-30-15-14-28(3,20(2)18-30)23-12-8-13-24(31)17-23;/h5-8,10-13,17,20,22,25,31H,4,9,14-16,18-19H2,1-3H3,(H,29,32)(H,33,34);1H.
What are the key properties of 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride?
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride has a molecular weight of 503.08 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride is sourced from PubChem (CID 67690489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).