(2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C24H26ClN3O5 — CID 142573175

About (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 142573175) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 142573175
• Molecular Formula: C24H26ClN3O5
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.16
• IUPAC Name: (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NOc2ccc3cc(Cl)ccc3c2)C(C)C)on1
• InChI: InChI=1S/C24H26ClN3O5/c1-13(2)22(21-8-14(3)26-33-21)24(31)28-12-18(29)11-20(28)23(30)27-32-19-7-5-15-9-17(25)6-4-16(15)10-19/h4-10,13,18,20,22,29H,11-12H2,1-3H3,(H,27,30)/t18-,20+,22+/m1/s1
• InChIKey: LPQWDSRRWXSTRT-CBQOVEMMSA-N
• XLogP: 3.60
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 142573175) is (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NOc2ccc3cc(Cl)ccc3c2)C(C)C)on1.

What is the InChIKey of (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is LPQWDSRRWXSTRT-CBQOVEMMSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-13(2)22(21-8-14(3)26-33-21)24(31)28-12-18(29)11-20(28)23(30)27-32-19-7-5-15-9-17(25)6-4-16(15)10-19/h4-10,13,18,20,22,29H,11-12H2,1-3H3,(H,27,30)/t18-,20+,22+/m1/s1.

What are the key properties of (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 471.94 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-(6-chloronaphthalen-2-yl)oxy-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142573175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).