(2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide

C29H32N2O2 — CID 138606895

IUPAC(2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide
SMILESCc1cc(CN2CCC[C@H](O)[C@@H]2C(N)=O)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H32N2O2/c1-20-18-22(19-31-17-7-12-27(32)28(31)29(30)33)13-14-23(20)15-16-24-10-6-11-26(21(24)2)25-8-4-3-5-9-25/h3-6,8-11,13-16,18,27-28,32H,7,12,17,19H2,1-2H3,(H2,30,33)/b16-15+/t27-,28+/m0/s1
InChIKeyHHYNAVSDVWCVSM-DVLGSLEDSA-N
MW440.59 g/mol
LogP4.95
Rot. Bonds6

About (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide

(2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide (PubChem CID 138606895) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide
PubChem CID138606895
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name(2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide
SMILESCc1cc(CN2CCC[C@H](O)[C@@H]2C(N)=O)ccc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C29H32N2O2/c1-20-18-22(19-31-17-7-12-27(32)28(31)29(30)33)13-14-23(20)15-16-24-10-6-11-26(21(24)2)25-8-4-3-5-9-25/h3-6,8-11,13-16,18,27-28,32H,7,12,17,19H2,1-2H3,(H2,30,33)/b16-15+/t27-,28+/m0/s1
InChIKeyHHYNAVSDVWCVSM-DVLGSLEDSA-N
XLogP4.95
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide?
The IUPAC name of (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide (CID 138606895) is (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide?
The canonical SMILES for (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide is Cc1cc(CN2CCC[C@H](O)[C@@H]2C(N)=O)ccc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide?
The InChIKey is HHYNAVSDVWCVSM-DVLGSLEDSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-20-18-22(19-31-17-7-12-27(32)28(31)29(30)33)13-14-23(20)15-16-24-10-6-11-26(21(24)2)25-8-4-3-5-9-25/h3-6,8-11,13-16,18,27-28,32H,7,12,17,19H2,1-2H3,(H2,30,33)/b16-15+/t27-,28+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide?
(2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 138606895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).