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

C33H40N2O5 — CID 23593763

IUPAC(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(CN(C(=O)CCN2CC[C@@H](C)[C@@H](C)C2c2cccc(O)c2)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H40N2O5/c1-23-16-18-34(32(24(23)2)27-10-7-11-28(36)21-27)19-17-31(37)35(22-26-12-14-29(40-3)15-13-26)30(33(38)39)20-25-8-5-4-6-9-25/h4-15,21,23-24,30,32,36H,16-20,22H2,1-3H3,(H,38,39)/t23-,24-,30+,32?/m1/s1
InChIKeyPWKBTVZJKLJEEQ-MVYDGZAXSA-N
MW544.69 g/mol
LogP5.53
Rot. Bonds11

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

(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 23593763) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid
PubChem CID23593763
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(CN(C(=O)CCN2CC[C@@H](C)[C@@H](C)C2c2cccc(O)c2)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H40N2O5/c1-23-16-18-34(32(24(23)2)27-10-7-11-28(36)21-27)19-17-31(37)35(22-26-12-14-29(40-3)15-13-26)30(33(38)39)20-25-8-5-4-6-9-25/h4-15,21,23-24,30,32,36H,16-20,22H2,1-3H3,(H,38,39)/t23-,24-,30+,32?/m1/s1
InChIKeyPWKBTVZJKLJEEQ-MVYDGZAXSA-N
XLogP5.53
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid (CID 23593763) is (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid is COc1ccc(CN(C(=O)CCN2CC[C@@H](C)[C@@H](C)C2c2cccc(O)c2)[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is PWKBTVZJKLJEEQ-MVYDGZAXSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-23-16-18-34(32(24(23)2)27-10-7-11-28(36)21-27)19-17-31(37)35(22-26-12-14-29(40-3)15-13-26)30(33(38)39)20-25-8-5-4-6-9-25/h4-15,21,23-24,30,32,36H,16-20,22H2,1-3H3,(H,38,39)/t23-,24-,30+,32?/m1/s1.
What are the key properties of (2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 544.69 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23593763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).