3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid

C27H26ClN5O7 — CID 90291207

About 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid

3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid (PubChem CID 90291207) has the molecular formula C27H26ClN5O7 and a molecular weight of 567.99 g/mol. Its IUPAC name is 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
• PubChem CID: 90291207
• Molecular Formula: C27H26ClN5O7
• Molecular Weight: 567.99 g/mol
• Exact Mass: 567.15
• IUPAC Name: 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
• SMILES: CC(C(=O)N(CC(=O)ON)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl
• InChI: InChI=1S/C27H26ClN5O7/c1-15(24(35)33(14-23(34)40-31)13-16-3-2-4-18(11-16)25(36)37)21-10-9-20(12-22(21)28)39-26(38)17-5-7-19(8-6-17)32-27(29)30/h2-12,15H,13-14,31H2,1H3,(H,36,37)(H4,29,30,32)
• InChIKey: HYFHLAXIDIPROZ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 200.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.99
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid (CID 90291207) is 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid is CC(C(=O)N(CC(=O)ON)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl.

What is the InChIKey of 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?

The InChIKey is HYFHLAXIDIPROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O7/c1-15(24(35)33(14-23(34)40-31)13-16-3-2-4-18(11-16)25(36)37)21-10-9-20(12-22(21)28)39-26(38)17-5-7-19(8-6-17)32-27(29)30/h2-12,15H,13-14,31H2,1H3,(H,36,37)(H4,29,30,32).

What are the key properties of 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?

3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid has a molecular weight of 567.99 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-aminooxy-2-oxoethyl)-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 90291207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).