About 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid
3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid (PubChem CID 89451874) has the molecular formula C28H27ClN4O7
and a molecular weight of 567.00 g/mol. Its IUPAC name is 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid.
Molecular Properties
| Compound Name | 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid |
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| PubChem CID | 89451874 |
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| Molecular Formula | C28H27ClN4O7 |
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| Molecular Weight | 567.00 g/mol |
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| Exact Mass | 566.16 |
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| IUPAC Name | 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid |
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| SMILES | NC(N)=Nc1ccc(C(=O)Oc2ccc(CCCC(=O)N(CC(=O)O)Cc3cccc(C(=O)O)c3)c(Cl)c2)cc1 |
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| InChI | InChI=1S/C28H27ClN4O7/c29-23-14-22(40-27(39)19-7-10-21(11-8-19)32-28(30)31)12-9-18(23)4-2-6-24(34)33(16-25(35)36)15-17-3-1-5-20(13-17)26(37)38/h1,3,5,7-14H,2,4,6,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32) |
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| InChIKey | MXAZKWVTOTVEHK-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 185.61 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.00 |
| LogP ≤ 5 | 3.60 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid (CID 89451874) is 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCCC(=O)N(CC(=O)O)Cc3cccc(C(=O)O)c3)c(Cl)c2)cc1.
What is the InChIKey of 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid?
The InChIKey is MXAZKWVTOTVEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O7/c29-23-14-22(40-27(39)19-7-10-21(11-8-19)32-28(30)31)12-9-18(23)4-2-6-24(34)33(16-25(35)36)15-17-3-1-5-20(13-17)26(37)38/h1,3,5,7-14H,2,4,6,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32).
What are the key properties of 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid?
3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid has a molecular weight of 567.00 g/mol, XLogP of 3.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-[4-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 89451874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).