About 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid
2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid (PubChem CID 71516593) has the molecular formula C27H25ClN4O7
and a molecular weight of 552.97 g/mol. Its IUPAC name is 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid |
|---|
| PubChem CID | 71516593 |
|---|
| Molecular Formula | C27H25ClN4O7 |
|---|
| Molecular Weight | 552.97 g/mol |
|---|
| Exact Mass | 552.14 |
|---|
| IUPAC Name | 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid |
|---|
| SMILES | NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)c3cccc(CC(=O)O)c3)c(Cl)c2)cc1 |
|---|
| InChI | InChI=1S/C27H25ClN4O7/c28-22-14-21(39-26(38)18-4-8-19(9-5-18)31-27(29)30)10-6-17(22)7-11-23(33)32(15-25(36)37)20-3-1-2-16(12-20)13-24(34)35/h1-6,8-10,12,14H,7,11,13,15H2,(H,34,35)(H,36,37)(H4,29,30,31) |
|---|
| InChIKey | PNDNWSDEBSZDOK-UHFFFAOYSA-N |
|---|
| XLogP | 3.14 |
|---|
| TPSA | 185.61 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 552.97 |
| LogP ≤ 5 | 3.14 |
| 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'} |
|---|
Analyze 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid (CID 71516593) is 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)c3cccc(CC(=O)O)c3)c(Cl)c2)cc1.
What is the InChIKey of 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid?
The InChIKey is PNDNWSDEBSZDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O7/c28-22-14-21(39-26(38)18-4-8-19(9-5-18)31-27(29)30)10-6-17(22)7-11-23(33)32(15-25(36)37)20-3-1-2-16(12-20)13-24(34)35/h1-6,8-10,12,14H,7,11,13,15H2,(H,34,35)(H,36,37)(H4,29,30,31).
What are the key properties of 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid?
2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid has a molecular weight of 552.97 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 71516593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).