(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid

C26H30ClN3O6 — CID 68819828

About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid (PubChem CID 68819828) has the molecular formula C26H30ClN3O6 and a molecular weight of 515.99 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid
• PubChem CID: 68819828
• Molecular Formula: C26H30ClN3O6
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.18
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid
• SMILES: C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)C1(C)CCCCC1)C(=O)O
• InChI: InChI=1S/C26H30ClN3O6/c1-16(24(34)35)29-30(25(36)26(2)11-4-3-5-12-26)23(33)20-10-9-18(14-21(20)27)22(32)28-15-17-7-6-8-19(31)13-17/h6-10,13-14,16,29,31H,3-5,11-12,15H2,1-2H3,(H,28,32)(H,34,35)/t16-/m0/s1
• InChIKey: XGWFRUJWYANBDR-INIZCTEOSA-N
• XLogP: 3.89
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid (CID 68819828) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)C1(C)CCCCC1)C(=O)O.

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

The InChIKey is XGWFRUJWYANBDR-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30ClN3O6/c1-16(24(34)35)29-30(25(36)26(2)11-4-3-5-12-26)23(33)20-10-9-18(14-21(20)27)22(32)28-15-17-7-6-8-19(31)13-17/h6-10,13-14,16,29,31H,3-5,11-12,15H2,1-2H3,(H,28,32)(H,34,35)/t16-/m0/s1.

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

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid has a molecular weight of 515.99 g/mol, XLogP of 3.89, 8 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-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68819828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).