(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid

C26H30N4O6 — CID 67969702

IUPAC(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
SMILESCOCCCNC(=O)c1cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)n[nH]1
InChIInChI=1S/C26H30N4O6/c1-36-13-5-12-27-24(32)21-16-22(30-29-21)25(33)28-20(15-23(31)26(34)35)14-17-8-10-19(11-9-17)18-6-3-2-4-7-18/h2-4,6-11,16,20,23,31H,5,12-15H2,1H3,(H,27,32)(H,28,33)(H,29,30)(H,34,35)/t20-,23-/m1/s1
InChIKeyKWHDERQCQMZICQ-NFBKMPQASA-N
MW494.55 g/mol
LogP2.02
Rot. Bonds13

About (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid

(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 67969702) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
PubChem CID67969702
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
SMILESCOCCCNC(=O)c1cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)n[nH]1
InChIInChI=1S/C26H30N4O6/c1-36-13-5-12-27-24(32)21-16-22(30-29-21)25(33)28-20(15-23(31)26(34)35)14-17-8-10-19(11-9-17)18-6-3-2-4-7-18/h2-4,6-11,16,20,23,31H,5,12-15H2,1H3,(H,27,32)(H,28,33)(H,29,30)(H,34,35)/t20-,23-/m1/s1
InChIKeyKWHDERQCQMZICQ-NFBKMPQASA-N
XLogP2.02
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67970051
(2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969619
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-(hydroxymethyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969965
ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate
CID 67969326
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
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
(2R,4R)-2-hydroxy-4-[[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969724
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
(2R)-4-[[3-(ethoxycarbonylamino)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969618
6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid
CID 67977221

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (CID 67969702) is (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is COCCCNC(=O)c1cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)n[nH]1.
What is the InChIKey of (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is KWHDERQCQMZICQ-NFBKMPQASA-N. The full InChI is InChI=1S/C26H30N4O6/c1-36-13-5-12-27-24(32)21-16-22(30-29-21)25(33)28-20(15-23(31)26(34)35)14-17-8-10-19(11-9-17)18-6-3-2-4-7-18/h2-4,6-11,16,20,23,31H,5,12-15H2,1H3,(H,27,32)(H,28,33)(H,29,30)(H,34,35)/t20-,23-/m1/s1.
What are the key properties of (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 494.55 g/mol, XLogP of 2.02, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 67969702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).