(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid

C26H27ClN4O4 — CID 155903493

IUPAC(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1Cl)C[C@@H](O)C(=O)O)C1CC(c2cccnc2)NN1
InChIInChI=1S/C26H27ClN4O4/c27-21-12-17(16-5-2-1-3-6-16)8-9-18(21)11-20(13-24(32)26(34)35)29-25(33)23-14-22(30-31-23)19-7-4-10-28-15-19/h1-10,12,15,20,22-24,30-32H,11,13-14H2,(H,29,33)(H,34,35)/t20-,22?,23?,24-/m1/s1
InChIKeyOBORRXXYWAJQGO-XWMVMJOLSA-N
MW494.98 g/mol
LogP2.87
Rot. Bonds9

About (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid

(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid (PubChem CID 155903493) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid
PubChem CID155903493
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1Cl)C[C@@H](O)C(=O)O)C1CC(c2cccnc2)NN1
InChIInChI=1S/C26H27ClN4O4/c27-21-12-17(16-5-2-1-3-6-16)8-9-18(21)11-20(13-24(32)26(34)35)29-25(33)23-14-22(30-31-23)19-7-4-10-28-15-19/h1-10,12,15,20,22-24,30-32H,11,13-14H2,(H,29,33)(H,34,35)/t20-,22?,23?,24-/m1/s1
InChIKeyOBORRXXYWAJQGO-XWMVMJOLSA-N
XLogP2.87
TPSA123.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid (CID 155903493) is (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid is O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1Cl)C[C@@H](O)C(=O)O)C1CC(c2cccnc2)NN1.
What is the InChIKey of (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid?
The InChIKey is OBORRXXYWAJQGO-XWMVMJOLSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c27-21-12-17(16-5-2-1-3-6-16)8-9-18(21)11-20(13-24(32)26(34)35)29-25(33)23-14-22(30-31-23)19-7-4-10-28-15-19/h1-10,12,15,20,22-24,30-32H,11,13-14H2,(H,29,33)(H,34,35)/t20-,22?,23?,24-/m1/s1.
What are the key properties of (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid?
(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid has a molecular weight of 494.98 g/mol, XLogP of 2.87, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 155903493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).