(3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid

C28H38N6O5 — CID 174680470

About (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid

(3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 174680470) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 174680470
• Molecular Formula: C28H38N6O5
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.29
• IUPAC Name: (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid
• SMILES: CNC(C)(NC)[C@](O)(COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2C)nn1-c1ccccc1)NC
• InChI: InChI=1S/C28H38N6O5/c1-18-12-13-21(19(2)14-18)22(16-25(35)36)32-26(37)23-15-24(34(33-23)20-10-8-7-9-11-20)39-17-28(38,31-6)27(3,29-4)30-5/h7-15,22,29-31,38H,16-17H2,1-6H3,(H,32,37)(H,35,36)/t22-,28+/m0/s1
• InChIKey: CJAQOGQXRRDOPN-RBISFHTESA-N
• XLogP: 1.88
• TPSA: 149.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid (CID 174680470) is (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid is CNC(C)(NC)[C@](O)(COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2C)nn1-c1ccccc1)NC.

What is the InChIKey of (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid?

The InChIKey is CJAQOGQXRRDOPN-RBISFHTESA-N. The full InChI is InChI=1S/C28H38N6O5/c1-18-12-13-21(19(2)14-18)22(16-25(35)36)32-26(37)23-15-24(34(33-23)20-10-8-7-9-11-20)39-17-28(38,31-6)27(3,29-4)30-5/h7-15,22,29-31,38H,16-17H2,1-6H3,(H,32,37)(H,35,36)/t22-,28+/m0/s1.

What are the key properties of (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid?

(3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 538.65 g/mol, XLogP of 1.88, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2,4-dimethylphenyl)-3-[[5-[(2S)-2-hydroxy-2,3,3-tris(methylamino)butoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 174680470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).