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

C24H23N3O5 — CID 59608285

IUPAC6-[[(2S,4R)-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+/m1/s1
InChIKeyRPPNGIBDLYBJPM-BEFAXECRSA-N
MW433.46 g/mol
LogP3.29
Rot. Bonds9

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

6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 59608285) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID59608285
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name6-[[(2S,4R)-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+/m1/s1
InChIKeyRPPNGIBDLYBJPM-BEFAXECRSA-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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 59608285) is 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(2S,4R)-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-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is RPPNGIBDLYBJPM-BEFAXECRSA-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+/m1/s1.
What are the key properties of 6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[(2S,4R)-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-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 59608285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).