2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid

C27H27ClN6O7 — CID 90291203

About 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid

2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid (PubChem CID 90291203) has the molecular formula C27H27ClN6O7 and a molecular weight of 583.00 g/mol. Its IUPAC name is 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid
• PubChem CID: 90291203
• Molecular Formula: C27H27ClN6O7
• Molecular Weight: 583.00 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid
• SMILES: NN/C(N)=N/c1ccc(C(=O)Oc2ccc(CC(=O)N(CCc3cccc(C(=O)ON)c3)CC(=O)O)c(Cl)c2)cc1
• InChI: InChI=1S/C27H27ClN6O7/c28-22-14-21(40-25(38)17-4-7-20(8-5-17)32-27(29)33-30)9-6-18(22)13-23(35)34(15-24(36)37)11-10-16-2-1-3-19(12-16)26(39)41-31/h1-9,12,14H,10-11,13,15,30-31H2,(H,36,37)(H3,29,32,33)
• InChIKey: RUVMBYKXDWJTQI-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 212.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.00
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid (CID 90291203) is 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid is NN/C(N)=N/c1ccc(C(=O)Oc2ccc(CC(=O)N(CCc3cccc(C(=O)ON)c3)CC(=O)O)c(Cl)c2)cc1.

What is the InChIKey of 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid?

The InChIKey is RUVMBYKXDWJTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O7/c28-22-14-21(40-25(38)17-4-7-20(8-5-17)32-27(29)33-30)9-6-18(22)13-23(35)34(15-24(36)37)11-10-16-2-1-3-19(12-16)26(39)41-31/h1-9,12,14H,10-11,13,15,30-31H2,(H,36,37)(H3,29,32,33).

What are the key properties of 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid?

2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid has a molecular weight of 583.00 g/mol, XLogP of 1.70, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[[amino(hydrazinyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]acetyl]-[2-(3-aminooxycarbonylphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 90291203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).