(2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid

C28H30N2O3 — CID 71668040

IUPAC(2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
SMILESCN(Cc1ccccc1)[C@H]1CCN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C28H30N2O3/c1-29(20-21-11-5-2-6-12-21)24-17-18-30(25(19-24)28(32)33)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26H,17-20H2,1H3,(H,32,33)/t24-,25-/m0/s1
InChIKeySBUQKZKLMOKOBQ-DQEYMECFSA-N
MW442.56 g/mol
LogP4.39
Rot. Bonds7

About (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid

(2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid (PubChem CID 71668040) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
PubChem CID71668040
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
SMILESCN(Cc1ccccc1)[C@H]1CCN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C28H30N2O3/c1-29(20-21-11-5-2-6-12-21)24-17-18-30(25(19-24)28(32)33)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26H,17-20H2,1H3,(H,32,33)/t24-,25-/m0/s1
InChIKeySBUQKZKLMOKOBQ-DQEYMECFSA-N
XLogP4.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid (CID 71668040) is (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid is CN(Cc1ccccc1)[C@H]1CCN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid?
The InChIKey is SBUQKZKLMOKOBQ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-29(20-21-11-5-2-6-12-21)24-17-18-30(25(19-24)28(32)33)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26H,17-20H2,1H3,(H,32,33)/t24-,25-/m0/s1.
What are the key properties of (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid?
(2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid has a molecular weight of 442.56 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[benzyl(methyl)amino]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 71668040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).