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

C26H30N4O6 — CID 67969701

IUPAC(2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
SMILESCOCCN(C)C(=O)c1cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)n[nH]1
InChIInChI=1S/C26H30N4O6/c1-30(12-13-36-2)25(33)22-16-21(28-29-22)24(32)27-20(15-23(31)26(34)35)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,16,20,23,31H,12-15H2,1-2H3,(H,27,32)(H,28,29)(H,34,35)/t20-,23-/m1/s1
InChIKeyZHDYSXIHDZTFDH-NFBKMPQASA-N
MW494.55 g/mol
LogP1.97
Rot. Bonds12

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

(2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 67969701) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
PubChem CID67969701
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
SMILESCOCCN(C)C(=O)c1cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)n[nH]1
InChIInChI=1S/C26H30N4O6/c1-30(12-13-36-2)25(33)22-16-21(28-29-22)24(32)27-20(15-23(31)26(34)35)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,16,20,23,31H,12-15H2,1-2H3,(H,27,32)(H,28,29)(H,34,35)/t20-,23-/m1/s1
InChIKeyZHDYSXIHDZTFDH-NFBKMPQASA-N
XLogP1.97
TPSA144.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (CID 67969701) is (2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is COCCN(C)C(=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-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is ZHDYSXIHDZTFDH-NFBKMPQASA-N. The full InChI is InChI=1S/C26H30N4O6/c1-30(12-13-36-2)25(33)22-16-21(28-29-22)24(32)27-20(15-23(31)26(34)35)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,16,20,23,31H,12-15H2,1-2H3,(H,27,32)(H,28,29)(H,34,35)/t20-,23-/m1/s1.
What are the key properties of (2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
(2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 494.55 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 67969701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).