(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

C24H25N5O4 — CID 67182724

IUPAC(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCn1cc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cn1
InChIInChI=1S/C24H25N5O4/c1-28-15-18(14-25-28)17-9-6-16(7-10-17)8-11-22(30)20(24(32)33)12-13-29-23(31)19-4-2-3-5-21(19)26-27-29/h2-7,9-10,14-15,20,22,30H,8,11-13H2,1H3,(H,32,33)/t20-,22+/m0/s1
InChIKeyFTFPTEUKZCZXND-RBBKRZOGSA-N
MW447.50 g/mol
LogP2.28
Rot. Bonds9

About (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 67182724) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID67182724
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCn1cc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cn1
InChIInChI=1S/C24H25N5O4/c1-28-15-18(14-25-28)17-9-6-16(7-10-17)8-11-22(30)20(24(32)33)12-13-29-23(31)19-4-2-3-5-21(19)26-27-29/h2-7,9-10,14-15,20,22,30H,8,11-13H2,1H3,(H,32,33)/t20-,22+/m0/s1
InChIKeyFTFPTEUKZCZXND-RBBKRZOGSA-N
XLogP2.28
TPSA123.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 67182724) is (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is Cn1cc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cn1.
What is the InChIKey of (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is FTFPTEUKZCZXND-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-28-15-18(14-25-28)17-9-6-16(7-10-17)8-11-22(30)20(24(32)33)12-13-29-23(31)19-4-2-3-5-21(19)26-27-29/h2-7,9-10,14-15,20,22,30H,8,11-13H2,1H3,(H,32,33)/t20-,22+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 447.50 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 67182724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).