ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate

C26H30N4O5 — CID 67973752

IUPACethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)N(C)C)[nH]n1
InChIInChI=1S/C26H30N4O5/c1-4-35-26(34)23(31)15-20(27-24(32)21-16-22(29-28-21)25(33)30(2)3)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20,23,31H,4,14-15H2,1-3H3,(H,27,32)(H,28,29)/t20?,23-/m1/s1
InChIKeyJKJIDQFELMXJLR-GWQXNCQPSA-N
MW478.55 g/mol
LogP2.43
Rot. Bonds10

About ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate

ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate (PubChem CID 67973752) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
PubChem CID67973752
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Nameethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)N(C)C)[nH]n1
InChIInChI=1S/C26H30N4O5/c1-4-35-26(34)23(31)15-20(27-24(32)21-16-22(29-28-21)25(33)30(2)3)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20,23,31H,4,14-15H2,1-3H3,(H,27,32)(H,28,29)/t20?,23-/m1/s1
InChIKeyJKJIDQFELMXJLR-GWQXNCQPSA-N
XLogP2.43
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate
CID 67969326
(2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67970051
3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 67969816
(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
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
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
(2R,4R)-2-hydroxy-4-[[5-(hydroxymethyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969965
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 (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate (CID 67973752) is ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](O)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)N(C)C)[nH]n1.
What is the InChIKey of ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate?
The InChIKey is JKJIDQFELMXJLR-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-4-35-26(34)23(31)15-20(27-24(32)21-16-22(29-28-21)25(33)30(2)3)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20,23,31H,4,14-15H2,1-3H3,(H,27,32)(H,28,29)/t20?,23-/m1/s1.
What are the key properties of ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate?
ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate has a molecular weight of 478.55 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 67973752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).