(2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

C26H25ClN4O5 — CID 87301060

About (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

(2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 87301060) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
• PubChem CID: 87301060
• Molecular Formula: C26H25ClN4O5
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.15
• IUPAC Name: (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
• SMILES: COc1ccc2nnn(CC[C@H](C(=O)O)[C@H](O)CCc3ccc(-c4cccnc4Cl)cc3)c(=O)c2c1
• InChI: InChI=1S/C26H25ClN4O5/c1-36-18-9-10-22-21(15-18)25(33)31(30-29-22)14-12-20(26(34)35)23(32)11-6-16-4-7-17(8-5-16)19-3-2-13-28-24(19)27/h2-5,7-10,13,15,20,23,32H,6,11-12,14H2,1H3,(H,34,35)/t20-,23+/m0/s1
• InChIKey: PZXKEPCYJPUTBO-NZQKXSOJSA-N
• XLogP: 3.60
• TPSA: 127.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?

The IUPAC name of (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 87301060) is (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

What is the SMILES notation for (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?

The canonical SMILES for (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is COc1ccc2nnn(CC[C@H](C(=O)O)[C@H](O)CCc3ccc(-c4cccnc4Cl)cc3)c(=O)c2c1.

What is the InChIKey of (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?

The InChIKey is PZXKEPCYJPUTBO-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-36-18-9-10-22-21(15-18)25(33)31(30-29-22)14-12-20(26(34)35)23(32)11-6-16-4-7-17(8-5-16)19-3-2-13-28-24(19)27/h2-5,7-10,13,15,20,23,32H,6,11-12,14H2,1H3,(H,34,35)/t20-,23+/m0/s1.

What are the key properties of (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?

(2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 508.96 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 87301060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).