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

C27H29N3O3 — CID 129240470

IUPAC(2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C27H29N3O3/c1-18-15-24(28-16-21(18)17-30-14-7-6-13-25(30)27(32)33)26(31)29-23-12-8-11-22(19(23)2)20-9-4-3-5-10-20/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,29,31)(H,32,33)/t25-/m0/s1
InChIKeyPPQACQWCDKRLIO-VWLOTQADSA-N
MW443.55 g/mol
LogP5.06
Rot. Bonds6

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

(2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129240470) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID129240470
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C27H29N3O3/c1-18-15-24(28-16-21(18)17-30-14-7-6-13-25(30)27(32)33)26(31)29-23-12-8-11-22(19(23)2)20-9-4-3-5-10-20/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,29,31)(H,32,33)/t25-/m0/s1
InChIKeyPPQACQWCDKRLIO-VWLOTQADSA-N
XLogP5.06
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 139537190
WO2017106634, Example 33
CID 129240409
N-Cyclohexyl-2-(2-methylphenyl)-2-[1-pyridin-2-YL-N-(pyridin-3-YL)formamido]acetamide
CID 3205996
N-(2,3-dimethylphenyl)pyridine-2-carboxamide
CID 2599699
(S)-4-Methyl-2-({4-[(pyridin-4-ylmethyl)-amino]-biphenyl-2-carbonyl}-amino)-pentanoic acid
CID 11796226
Methyl 2-phenyl-2-[4-[4-[(2-pyridin-3-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 20773956
Methyl 2-phenyl-2-[4-[4-[(2-pyridin-4-ylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 20773958
N-[(2,6-dimethylphenyl)carbonyl]-4-[[(4-quinolinyl)carbonyl]amino]-L-phenylalanine
CID 44291330
N-(2-cyano-3-phenylphenyl)-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 129240415
4-(2-fluoropropan-2-yl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-2-carboxamide
CID 90460830
N-(3,4-dimethylphenyl)-1-(2-pyridinylcarbonyl)-3-piperidinamine
CID 24791009
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-{4-[(pyridine-2-carbonyl)-amino]-phenyl}-propionic acid
CID 44376433

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 129240470) is (2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)ncc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is PPQACQWCDKRLIO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-15-24(28-16-21(18)17-30-14-7-6-13-25(30)27(32)33)26(31)29-23-12-8-11-22(19(23)2)20-9-4-3-5-10-20/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,29,31)(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-methyl-6-[(2-methyl-3-phenylphenyl)carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129240470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).