(2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid

C30H29N3O6 — CID 67969462

IUPAC(2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
SMILESO=C(O)CCn1nc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C30H29N3O6/c34-27(30(38)39)18-24(17-20-11-13-22(14-12-20)21-7-3-1-4-8-21)31-29(37)25-19-26(23-9-5-2-6-10-23)33(32-25)16-15-28(35)36/h1-14,19,24,27,34H,15-18H2,(H,31,37)(H,35,36)(H,38,39)/t24-,27-/m1/s1
InChIKeyKYNKKGQSJQOGMU-SHQCIBLASA-N
MW527.58 g/mol
LogP3.87
Rot. Bonds12

About (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid

(2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid (PubChem CID 67969462) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
PubChem CID67969462
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Name(2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
SMILESO=C(O)CCn1nc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C30H29N3O6/c34-27(30(38)39)18-24(17-20-11-13-22(14-12-20)21-7-3-1-4-8-21)31-29(37)25-19-26(23-9-5-2-6-10-23)33(32-25)16-15-28(35)36/h1-14,19,24,27,34H,15-18H2,(H,31,37)(H,35,36)(H,38,39)/t24-,27-/m1/s1
InChIKeyKYNKKGQSJQOGMU-SHQCIBLASA-N
XLogP3.87
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid (CID 67969462) is (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid is O=C(O)CCn1nc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)cc1-c1ccccc1.
What is the InChIKey of (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is KYNKKGQSJQOGMU-SHQCIBLASA-N. The full InChI is InChI=1S/C30H29N3O6/c34-27(30(38)39)18-24(17-20-11-13-22(14-12-20)21-7-3-1-4-8-21)31-29(37)25-19-26(23-9-5-2-6-10-23)33(32-25)16-15-28(35)36/h1-14,19,24,27,34H,15-18H2,(H,31,37)(H,35,36)(H,38,39)/t24-,27-/m1/s1.
What are the key properties of (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
(2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 527.58 g/mol, XLogP of 3.87, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[1-(2-carboxyethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 67969462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).