(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid

C31H43N3O5 — CID 23593760

IUPAC(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid
SMILESC[C@@H]1CCN(CCC(=O)N(CCN2CCOCC2)[C@@H](Cc2ccccc2)C(=O)O)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C31H43N3O5/c1-23-11-13-33(30(24(23)2)26-9-6-10-27(35)22-26)14-12-29(36)34(16-15-32-17-19-39-20-18-32)28(31(37)38)21-25-7-4-3-5-8-25/h3-10,22-24,28,30,35H,11-21H2,1-2H3,(H,37,38)/t23-,24-,28+,30?/m1/s1
InChIKeyZDDQVGCAPGYDIF-DAFVETKPSA-N
MW537.70 g/mol
LogP3.66
Rot. Bonds11

About (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid

(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid (PubChem CID 23593760) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid
PubChem CID23593760
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid
SMILESC[C@@H]1CCN(CCC(=O)N(CCN2CCOCC2)[C@@H](Cc2ccccc2)C(=O)O)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C31H43N3O5/c1-23-11-13-33(30(24(23)2)26-9-6-10-27(35)22-26)14-12-29(36)34(16-15-32-17-19-39-20-18-32)28(31(37)38)21-25-7-4-3-5-8-25/h3-10,22-24,28,30,35H,11-21H2,1-2H3,(H,37,38)/t23-,24-,28+,30?/m1/s1
InChIKeyZDDQVGCAPGYDIF-DAFVETKPSA-N
XLogP3.66
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid (CID 23593760) is (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid is C[C@@H]1CCN(CCC(=O)N(CCN2CCOCC2)[C@@H](Cc2ccccc2)C(=O)O)C(c2cccc(O)c2)[C@@H]1C.
What is the InChIKey of (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid?
The InChIKey is ZDDQVGCAPGYDIF-DAFVETKPSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-23-11-13-33(30(24(23)2)26-9-6-10-27(35)22-26)14-12-29(36)34(16-15-32-17-19-39-20-18-32)28(31(37)38)21-25-7-4-3-5-8-25/h3-10,22-24,28,30,35H,11-21H2,1-2H3,(H,37,38)/t23-,24-,28+,30?/m1/s1.
What are the key properties of (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid?
(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid has a molecular weight of 537.70 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23593760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).