(3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C33H38N2O4 — CID 23593738

IUPAC(3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC[C@@H]1CCN(C[C@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C33H38N2O4/c1-22-15-16-34(31(23(22)2)26-13-8-14-29(36)18-26)20-28(17-24-9-4-3-5-10-24)32(37)35-21-27-12-7-6-11-25(27)19-30(35)33(38)39/h3-14,18,22-23,28,30-31,36H,15-17,19-21H2,1-2H3,(H,38,39)/t22-,23-,28+,30+,31?/m1/s1
InChIKeyUJWNPFRTAVHHPB-CHYDCKHMSA-N
MW526.68 g/mol
LogP5.31
Rot. Bonds7

About (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 23593738) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID23593738
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name(3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC[C@@H]1CCN(C[C@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C33H38N2O4/c1-22-15-16-34(31(23(22)2)26-13-8-14-29(36)18-26)20-28(17-24-9-4-3-5-10-24)32(37)35-21-27-12-7-6-11-25(27)19-30(35)33(38)39/h3-14,18,22-23,28,30-31,36H,15-17,19-21H2,1-2H3,(H,38,39)/t22-,23-,28+,30+,31?/m1/s1
InChIKeyUJWNPFRTAVHHPB-CHYDCKHMSA-N
XLogP5.31
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 23593738) is (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C[C@@H]1CCN(C[C@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)C(c2cccc(O)c2)[C@@H]1C.
What is the InChIKey of (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is UJWNPFRTAVHHPB-CHYDCKHMSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-22-15-16-34(31(23(22)2)26-13-8-14-29(36)18-26)20-28(17-24-9-4-3-5-10-24)32(37)35-21-27-12-7-6-11-25(27)19-30(35)33(38)39/h3-14,18,22-23,28,30-31,36H,15-17,19-21H2,1-2H3,(H,38,39)/t22-,23-,28+,30+,31?/m1/s1.
What are the key properties of (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 526.68 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-benzyl-3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 23593738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).