Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide

C₂₄H₃₅ClN₄O₆ — CID 159045460

About Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide

Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide (PubChem CID 159045460) has the molecular formula C₂₄H₃₅ClN₄O₆ and a molecular weight of 511.02 g/mol. Its IUPAC name is azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide.

Molecular Properties

• Compound Name: Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
• PubChem CID: 159045460
• Molecular Formula: C₂₄H₃₅ClN₄O₆
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.22
• IUPAC Name: azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
• SMILES: CCCC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C11H13NO2.C7H5ClO2.C6H14N2O2.H3N/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;8-6-3-1-5(2-4-6)7(9)10;7-4-2-1-3-5(8)6(9)10;/h4-8H,2-3H2,1H3,(H,12,14);1-4H,(H,9,10);5H,1-4,7-8H2,(H,9,10);1H3/t;;5-;/m..0./s1
• InChIKey: JWPCMHMMTTZFMM-BAHCQAMFSA-N
• XLogP: 3.97
• TPSA: 207.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide?

The IUPAC name of Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide (CID 159045460) is azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide.

What is the SMILES notation for Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide?

The canonical SMILES for Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide is CCCC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C(O)c1ccc(Cl)cc1.

What is the InChIKey of Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide?

The InChIKey is JWPCMHMMTTZFMM-BAHCQAMFSA-N. The full InChI is InChI=1S/C11H13NO2.C7H5ClO2.C6H14N2O2.H3N/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;8-6-3-1-5(2-4-6)7(9)10;7-4-2-1-3-5(8)6(9)10;/h4-8H,2-3H2,1H3,(H,12,14);1-4H,(H,9,10);5H,1-4,7-8H2,(H,9,10);1H3/t;;5-;/m..0./s1.

What are the key properties of Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide?

Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide has a molecular weight of 511.02 g/mol, XLogP of 3.97, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide is sourced from PubChem (CID 159045460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159045460 — identifiers, structure, computed properties (public domain)

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