3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid

C28H27ClN4O7 — CID 71516596

About 3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid

3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid (PubChem CID 71516596) has the molecular formula C28H27ClN4O7 and a molecular weight of 567.00 g/mol. Its IUPAC name is 3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid
• PubChem CID: 71516596
• Molecular Formula: C28H27ClN4O7
• Molecular Weight: 567.00 g/mol
• Exact Mass: 566.16
• IUPAC Name: 3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CCc3cccc(C(=O)O)c3)CC(=O)O)c(Cl)c2)cc1
• InChI: InChI=1S/C28H27ClN4O7/c29-23-15-22(40-27(39)19-4-8-21(9-5-19)32-28(30)31)10-6-18(23)7-11-24(34)33(16-25(35)36)13-12-17-2-1-3-20(14-17)26(37)38/h1-6,8-10,14-15H,7,11-13,16H2,(H,35,36)(H,37,38)(H4,30,31,32)
• InChIKey: FSIZAFKKEFITQY-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.00
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid?

The IUPAC name of 3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid (CID 71516596) is 3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CCc3cccc(C(=O)O)c3)CC(=O)O)c(Cl)c2)cc1.

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

The InChIKey is FSIZAFKKEFITQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O7/c29-23-15-22(40-27(39)19-4-8-21(9-5-19)32-28(30)31)10-6-18(23)7-11-24(34)33(16-25(35)36)13-12-17-2-1-3-20(14-17)26(37)38/h1-6,8-10,14-15H,7,11-13,16H2,(H,35,36)(H,37,38)(H4,30,31,32).

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

3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid has a molecular weight of 567.00 g/mol, XLogP of 3.25, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71516596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).