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

C30H32ClN3O7 — CID 68819857

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

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-pentoxybenzoyl)hydrazinyl]propanoic acid (PubChem CID 68819857) has the molecular formula C30H32ClN3O7 and a molecular weight of 582.05 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-pentoxybenzoyl)hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-pentoxybenzoyl)hydrazinyl]propanoic acid
• PubChem CID: 68819857
• Molecular Formula: C30H32ClN3O7
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.19
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-pentoxybenzoyl)hydrazinyl]propanoic acid
• SMILES: CCCCCOc1ccc(C(=O)N(N[C@@H](C)C(=O)O)C(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)cc1
• InChI: InChI=1S/C30H32ClN3O7/c1-3-4-5-15-41-24-12-9-21(10-13-24)28(37)34(33-19(2)30(39)40)29(38)25-14-11-22(17-26(25)31)27(36)32-18-20-7-6-8-23(35)16-20/h6-14,16-17,19,33,35H,3-5,15,18H2,1-2H3,(H,32,36)(H,39,40)/t19-/m0/s1
• InChIKey: BWOCVRPMIXSRMO-IBGZPJMESA-N
• XLogP: 4.80
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-pentoxybenzoyl)hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-pentoxybenzoyl)hydrazinyl]propanoic acid (CID 68819857) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-pentoxybenzoyl)hydrazinyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-pentoxybenzoyl)hydrazinyl]propanoic acid is CCCCCOc1ccc(C(=O)N(N[C@@H](C)C(=O)O)C(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Cl)cc1.

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

The InChIKey is BWOCVRPMIXSRMO-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32ClN3O7/c1-3-4-5-15-41-24-12-9-21(10-13-24)28(37)34(33-19(2)30(39)40)29(38)25-14-11-22(17-26(25)31)27(36)32-18-20-7-6-8-23(35)16-20/h6-14,16-17,19,33,35H,3-5,15,18H2,1-2H3,(H,32,36)(H,39,40)/t19-/m0/s1.

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

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-pentoxybenzoyl)hydrazinyl]propanoic acid has a molecular weight of 582.05 g/mol, XLogP of 4.80, 13 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-(4-pentoxybenzoyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68819857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).