ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate

C28H34N4O6 — CID 67969326

IUPACethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)N(C)CCOC)[nH]n1
InChIInChI=1S/C28H34N4O6/c1-4-38-28(36)25(33)17-22(16-19-10-12-21(13-11-19)20-8-6-5-7-9-20)29-26(34)23-18-24(31-30-23)27(35)32(2)14-15-37-3/h5-13,18,22,25,33H,4,14-17H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyXBPMHLDAXHCGED-UHFFFAOYSA-N
MW522.60 g/mol
LogP2.45
Rot. Bonds13

About ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate

ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate (PubChem CID 67969326) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate
PubChem CID67969326
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Nameethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)N(C)CCOC)[nH]n1
InChIInChI=1S/C28H34N4O6/c1-4-38-28(36)25(33)17-22(16-19-10-12-21(13-11-19)20-8-6-5-7-9-20)29-26(34)23-18-24(31-30-23)27(35)32(2)14-15-37-3/h5-13,18,22,25,33H,4,14-17H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyXBPMHLDAXHCGED-UHFFFAOYSA-N
XLogP2.45
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67969971
ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67973752
3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 67969816
ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]pentanoate
CID 154364504
(2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67970051
(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969702
(2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969619
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
(2R)-4-[[3-(ethoxycarbonylamino)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969618
3-[[[(2R)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid;3-[[(4R)-4-hydroxy-5-methoxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid;methyl (2R)-3-[amino-[(4-phenylphenyl)methyl]amino]-2-hydroxypropanoate;1H-pyrazole-3,5-dicarboxylic acid
CID 158543509
3-[[(2R)-4-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59607824

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate (CID 67969326) is ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate is CCOC(=O)C(O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)N(C)CCOC)[nH]n1.
What is the InChIKey of ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate?
The InChIKey is XBPMHLDAXHCGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-4-38-28(36)25(33)17-22(16-19-10-12-21(13-11-19)20-8-6-5-7-9-20)29-26(34)23-18-24(31-30-23)27(35)32(2)14-15-37-3/h5-13,18,22,25,33H,4,14-17H2,1-3H3,(H,29,34)(H,30,31).
What are the key properties of ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate?
ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate has a molecular weight of 522.60 g/mol, XLogP of 2.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 67969326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).