ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate

C25H27N3O4 — CID 135973208

IUPACethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C25H27N3O4/c1-3-32-25(31)17(2)13-21(28-24(30)22-15-23(29)27-16-26-22)14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,15-17,21H,3,13-14H2,1-2H3,(H,28,30)(H,26,27,29)/t17-,21+/m1/s1
InChIKeyFKCXJCKNQDZEOI-UTKZUKDTSA-N
MW433.51 g/mol
LogP3.37
Rot. Bonds9

About ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate

ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate (PubChem CID 135973208) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
PubChem CID135973208
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nameethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C25H27N3O4/c1-3-32-25(31)17(2)13-21(28-24(30)22-15-23(29)27-16-26-22)14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,15-17,21H,3,13-14H2,1-2H3,(H,28,30)(H,26,27,29)/t17-,21+/m1/s1
InChIKeyFKCXJCKNQDZEOI-UTKZUKDTSA-N
XLogP3.37
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 137067586
ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3-oxazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 59608259
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
methyl 6-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-methoxypyrimidine-4-carboxylate
CID 68775909
ethyl (2R)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 126724288
ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608212
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159790668
ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608216
ethyl (2R,4S)-4-[(2-methoxy-1,3-oxazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608133
2,2,3,3-tetradeuterio-4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 129010205
ethyl (2R,4S)-4-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate (CID 135973208) is ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(=O)[nH]cn1.
What is the InChIKey of ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate?
The InChIKey is FKCXJCKNQDZEOI-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-32-25(31)17(2)13-21(28-24(30)22-15-23(29)27-16-26-22)14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,15-17,21H,3,13-14H2,1-2H3,(H,28,30)(H,26,27,29)/t17-,21+/m1/s1.
What are the key properties of ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate?
ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate has a molecular weight of 433.51 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 135973208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).