(2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid

C25H23F3N2O4 — CID 59608337

IUPAC(2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C25H23F3N2O4/c1-15(24(33)34)11-20(12-16-7-9-18(10-8-16)17-5-3-2-4-6-17)30-22(31)19-13-21(25(26,27)28)23(32)29-14-19/h2-10,13-15,20H,11-12H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t15-,20+/m1/s1
InChIKeyZLJZGFJEJJSSLG-QRWLVFNGSA-N
MW472.46 g/mol
LogP4.51
Rot. Bonds8

About (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid

(2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 59608337) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
PubChem CID59608337
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name(2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C25H23F3N2O4/c1-15(24(33)34)11-20(12-16-7-9-18(10-8-16)17-5-3-2-4-6-17)30-22(31)19-13-21(25(26,27)28)23(32)29-14-19/h2-10,13-15,20H,11-12H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t15-,20+/m1/s1
InChIKeyZLJZGFJEJJSSLG-QRWLVFNGSA-N
XLogP4.51
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid with MolForge

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Related Compounds

ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate
CID 90709175
2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 67505890
4-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59608318
2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-4-carboxylic acid
CID 59608101
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 59608190
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(pyridazine-4-carbonylamino)pentanoic acid
CID 59608201
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
3-(carboxymethoxy)-5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]benzoic acid
CID 59608166
(2R,4S)-2-methyl-4-[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 135973209
(2R,4S)-4-(1H-imidazole-2-carbonylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608323
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 122420570

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (CID 59608337) is (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is ZLJZGFJEJJSSLG-QRWLVFNGSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-15(24(33)34)11-20(12-16-7-9-18(10-8-16)17-5-3-2-4-6-17)30-22(31)19-13-21(25(26,27)28)23(32)29-14-19/h2-10,13-15,20H,11-12H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t15-,20+/m1/s1.
What are the key properties of (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
(2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 472.46 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 59608337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).