(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid

C32H29ClN4O6 — CID 68819405

About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid (PubChem CID 68819405) has the molecular formula C32H29ClN4O6 and a molecular weight of 601.06 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid
• PubChem CID: 68819405
• Molecular Formula: C32H29ClN4O6
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.18
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid
• SMILES: C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)O
• InChI: InChI=1S/C32H29ClN4O6/c1-18(32(42)43)36-37(31(41)28-23-9-2-4-11-26(23)35-27-12-5-3-10-24(27)28)30(40)22-14-13-20(16-25(22)33)29(39)34-17-19-7-6-8-21(38)15-19/h2,4,6-9,11,13-16,18,36,38H,3,5,10,12,17H2,1H3,(H,34,39)(H,42,43)/t18-/m0/s1
• InChIKey: UWFHFRQGCFEYSE-SFHVURJKSA-N
• XLogP: 4.66
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.06
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid (CID 68819405) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)O.

What is the InChIKey of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid?

The InChIKey is UWFHFRQGCFEYSE-SFHVURJKSA-N. The full InChI is InChI=1S/C32H29ClN4O6/c1-18(32(42)43)36-37(31(41)28-23-9-2-4-11-26(23)35-27-12-5-3-10-24(27)28)30(40)22-14-13-20(16-25(22)33)29(39)34-17-19-7-6-8-21(38)15-19/h2,4,6-9,11,13-16,18,36,38H,3,5,10,12,17H2,1H3,(H,34,39)(H,42,43)/t18-/m0/s1.

What are the key properties of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid?

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid has a molecular weight of 601.06 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68819405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).