2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole

C25H24N6O6 — CID 70572438

IUPAC2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1.c1c[nH]cn1
InChIInChI=1S/C22H20N4O6.C3H4N2/c1-12(27)24-18(10-13-2-8-16(28)9-3-13)21(30)25-15-6-4-14(5-7-15)19-23-11-17(22(31)32)20(29)26-19;1-2-5-3-4-1/h2-9,11,18,28H,10H2,1H3,(H,24,27)(H,25,30)(H,31,32)(H,23,26,29);1-3H,(H,4,5)/t18-;/m0./s1
InChIKeySQSQREZUPPOUEI-FERBBOLQSA-N
MW504.50 g/mol
LogP1.94
Rot. Bonds7

About 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole

2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole (PubChem CID 70572438) has the molecular formula C25H24N6O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole.

Molecular Properties

Compound Name2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole
PubChem CID70572438
Molecular FormulaC25H24N6O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1.c1c[nH]cn1
InChIInChI=1S/C22H20N4O6.C3H4N2/c1-12(27)24-18(10-13-2-8-16(28)9-3-13)21(30)25-15-6-4-14(5-7-15)19-23-11-17(22(31)32)20(29)26-19;1-2-5-3-4-1/h2-9,11,18,28H,10H2,1H3,(H,24,27)(H,25,30)(H,31,32)(H,23,26,29);1-3H,(H,4,5)/t18-;/m0./s1
InChIKeySQSQREZUPPOUEI-FERBBOLQSA-N
XLogP1.94
TPSA190.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
2-acetamido-N-(4-hydroxyphenyl)-3-sulfanylpropanamide
CID 12850521
(2R)-2-acetamido-N-(4-acetylphenyl)-3-phenylpropanamide
CID 59916110
2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
CID 126831870
4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid
CID 142117272
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 71695731
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
4-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 86295165
4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 4173129
sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 23680486
2-methyl-N-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]butanamide
CID 142520450
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole?
The IUPAC name of 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole (CID 70572438) is 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole.
What is the SMILES notation for 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole?
The canonical SMILES for 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1.c1c[nH]cn1.
What is the InChIKey of 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole?
The InChIKey is SQSQREZUPPOUEI-FERBBOLQSA-N. The full InChI is InChI=1S/C22H20N4O6.C3H4N2/c1-12(27)24-18(10-13-2-8-16(28)9-3-13)21(30)25-15-6-4-14(5-7-15)19-23-11-17(22(31)32)20(29)26-19;1-2-5-3-4-1/h2-9,11,18,28H,10H2,1H3,(H,24,27)(H,25,30)(H,31,32)(H,23,26,29);1-3H,(H,4,5)/t18-;/m0./s1.
What are the key properties of 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole?
2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole has a molecular weight of 504.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;1H-imidazole is sourced from PubChem (CID 70572438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).