About 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid
2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid (PubChem CID 71516656) has the molecular formula C29H25N5O7
and a molecular weight of 555.55 g/mol. Its IUPAC name is 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid |
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| PubChem CID | 71516656 |
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| Molecular Formula | C29H25N5O7 |
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| Molecular Weight | 555.55 g/mol |
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| Exact Mass | 555.18 |
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| IUPAC Name | 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid |
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| SMILES | NC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4ccc(CC(=O)O)cc4)ccc3c2)cc1 |
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| InChI | InChI=1S/C29H25N5O7/c30-29(31)32-21-8-5-19(6-9-21)28(40)41-22-10-12-23-20(14-22)7-11-24(33-23)27(39)34(16-26(37)38)15-18-3-1-17(2-4-18)13-25(35)36/h1-12,14H,13,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32) |
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| InChIKey | CWRWISLBWBEDFR-UHFFFAOYSA-N |
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| XLogP | 2.71 |
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| TPSA | 198.50 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.55 |
| LogP ≤ 5 | 2.71 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid (CID 71516656) is 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4ccc(CC(=O)O)cc4)ccc3c2)cc1.
What is the InChIKey of 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid?
The InChIKey is CWRWISLBWBEDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O7/c30-29(31)32-21-8-5-19(6-9-21)28(40)41-22-10-12-23-20(14-22)7-11-24(33-23)27(39)34(16-26(37)38)15-18-3-1-17(2-4-18)13-25(35)36/h1-12,14H,13,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32).
What are the key properties of 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid?
2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid has a molecular weight of 555.55 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 71516656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).