(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C28H30N2O3 — CID 147075376

IUPAC(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Cc2cccc(-c3ccccc3)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C28H30N2O3/c1-19-15-25(29-17-23(19)18-30-14-7-6-13-26(30)28(32)33)27(31)16-22-11-8-12-24(20(22)2)21-9-4-3-5-10-21/h3-5,8-12,15,17,26H,6-7,13-14,16,18H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyBFVYZIVVRIWXHB-SANMLTNESA-N
MW442.56 g/mol
LogP5.23
Rot. Bonds7

About (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 147075376) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID147075376
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Cc2cccc(-c3ccccc3)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C28H30N2O3/c1-19-15-25(29-17-23(19)18-30-14-7-6-13-26(30)28(32)33)27(31)16-22-11-8-12-24(20(22)2)21-9-4-3-5-10-21/h3-5,8-12,15,17,26H,6-7,13-14,16,18H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyBFVYZIVVRIWXHB-SANMLTNESA-N
XLogP5.23
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 147796151
1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167006153
(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 159531216
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 146301661
1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
CID 175600831
1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 150780569
(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid
CID 177373868
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584
1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid
CID 175489974

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 147075376) is (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1cc(C(=O)Cc2cccc(-c3ccccc3)c2C)ncc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is BFVYZIVVRIWXHB-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N2O3/c1-19-15-25(29-17-23(19)18-30-14-7-6-13-26(30)28(32)33)27(31)16-22-11-8-12-24(20(22)2)21-9-4-3-5-10-21/h3-5,8-12,15,17,26H,6-7,13-14,16,18H2,1-2H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 442.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 147075376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).