(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid

C27H23ClF3N3O6 — CID 68821371

About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid (PubChem CID 68821371) has the molecular formula C27H23ClF3N3O6 and a molecular weight of 577.94 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid
• PubChem CID: 68821371
• Molecular Formula: C27H23ClF3N3O6
• Molecular Weight: 577.94 g/mol
• Exact Mass: 577.12
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid
• SMILES: C[C@H](NN(C(=O)Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O
• InChI: InChI=1S/C27H23ClF3N3O6/c1-15(26(39)40)33-34(23(36)12-16-4-2-6-19(10-16)27(29,30)31)25(38)21-9-8-18(13-22(21)28)24(37)32-14-17-5-3-7-20(35)11-17/h2-11,13,15,33,35H,12,14H2,1H3,(H,32,37)(H,39,40)/t15-/m0/s1
• InChIKey: GIAJEUVXJWLJDX-HNNXBMFYSA-N
• XLogP: 4.18
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.94
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
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)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid (CID 68821371) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid is C[C@H](NN(C(=O)Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O.

What is the InChIKey of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid?

The InChIKey is GIAJEUVXJWLJDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O6/c1-15(26(39)40)33-34(23(36)12-16-4-2-6-19(10-16)27(29,30)31)25(38)21-9-8-18(13-22(21)28)24(37)32-14-17-5-3-7-20(35)11-17/h2-11,13,15,33,35H,12,14H2,1H3,(H,32,37)(H,39,40)/t15-/m0/s1.

What are the key properties of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid?

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid has a molecular weight of 577.94 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid is sourced from PubChem (CID 68821371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).