(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid

C28H27Br2ClN4O6 — CID 68819463

About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid (PubChem CID 68819463) has the molecular formula C28H27Br2ClN4O6 and a molecular weight of 710.81 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid
• PubChem CID: 68819463
• Molecular Formula: C28H27Br2ClN4O6
• Molecular Weight: 710.81 g/mol
• Exact Mass: 708.00
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid
• SMILES: C[C@H](NN(C(=O)c1ccc(CCC(Br)CBr)cn1)C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O
• InChI: InChI=1S/C28H27Br2ClN4O6/c1-16(28(40)41)34-35(27(39)24-10-6-17(14-32-24)5-8-20(30)13-29)26(38)22-9-7-19(12-23(22)31)25(37)33-15-18-3-2-4-21(36)11-18/h2-4,6-7,9-12,14,16,20,34,36H,5,8,13,15H2,1H3,(H,33,37)(H,40,41)/t16-,20?/m0/s1
• InChIKey: SSMLECCQXZZVJA-DJZRFWRSSA-N
• XLogP: 4.72
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.81
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid (CID 68819463) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1ccc(CCC(Br)CBr)cn1)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-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid?

The InChIKey is SSMLECCQXZZVJA-DJZRFWRSSA-N. The full InChI is InChI=1S/C28H27Br2ClN4O6/c1-16(28(40)41)34-35(27(39)24-10-6-17(14-32-24)5-8-20(30)13-29)26(38)22-9-7-19(12-23(22)31)25(37)33-15-18-3-2-4-21(36)11-18/h2-4,6-7,9-12,14,16,20,34,36H,5,8,13,15H2,1H3,(H,33,37)(H,40,41)/t16-,20?/m0/s1.

What are the key properties of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid?

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid has a molecular weight of 710.81 g/mol, XLogP of 4.72, 12 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-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid is sourced from PubChem (CID 68819463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).