6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid

C24H23N3O5 — CID 134138052

IUPAC6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESC[C@@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1)C(=O)O
InChIInChI=1S/C24H23N3O5/c1-15(23(29)30)11-19(27-22(28)20-13-21(24(31)32)26-14-25-20)12-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-15,19H,11-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t15-,19+/m0/s1
InChIKeyRPPNGIBDLYBJPM-HNAYVOBHSA-N
MW433.46 g/mol
LogP3.29
Rot. Bonds9

About 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid

6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 134138052) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID134138052
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESC[C@@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1)C(=O)O
InChIInChI=1S/C24H23N3O5/c1-15(23(29)30)11-19(27-22(28)20-13-21(24(31)32)26-14-25-20)12-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-15,19H,11-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t15-,19+/m0/s1
InChIKeyRPPNGIBDLYBJPM-HNAYVOBHSA-N
XLogP3.29
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid with MolForge

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Related Compounds

2-[[4-Carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 10460971
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(2-hydroxypropan-2-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001662
4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
6-[1,1'-Biphenyl]-3-yl-4-pyrimidinecarboxylic acid
CID 71282803
US8822534, Example 5-12
CID 59607908
4-[[3-[[[6-(Aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride
CID 135186030
4-[({6-[Cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl}carbonyl)amino]-2-fluorobenzoic acid
CID 59447015
2-(2-{[2-(Isobutyrylamino)ethyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70788863
Ethyl [4-({[6-(4-fluoro-3-methylbenzylcarbamoyl)pyrimidine-4-carbonyl]amino}methyl)phenyl]acetate
CID 10073128
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 134138052) is 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid is C[C@@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1)C(=O)O.
What is the InChIKey of 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is RPPNGIBDLYBJPM-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-15(23(29)30)11-19(27-22(28)20-13-21(24(31)32)26-14-25-20)12-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-15,19H,11-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t15-,19+/m0/s1.
What are the key properties of 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,4S)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 134138052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).