5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid

C28H25ClN4O9 — CID 71516622

IUPAC5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cc(C(=O)O)cc(C(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C28H25ClN4O9/c29-22-12-21(42-27(41)17-1-5-20(6-2-17)32-28(30)31)7-3-16(22)4-8-23(34)33(14-24(35)36)13-15-9-18(25(37)38)11-19(10-15)26(39)40/h1-3,5-7,9-12H,4,8,13-14H2,(H,35,36)(H,37,38)(H,39,40)(H4,30,31,32)
InChIKeyZQKIULTYLSTXBM-UHFFFAOYSA-N
MW596.98 g/mol
LogP2.91
Rot. Bonds12

About 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid

5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 71516622) has the molecular formula C28H25ClN4O9 and a molecular weight of 596.98 g/mol. Its IUPAC name is 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid
PubChem CID71516622
Molecular FormulaC28H25ClN4O9
Molecular Weight596.98 g/mol
Exact Mass596.13
IUPAC Name5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cc(C(=O)O)cc(C(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C28H25ClN4O9/c29-22-12-21(42-27(41)17-1-5-20(6-2-17)32-28(30)31)7-3-16(22)4-8-23(34)33(14-24(35)36)13-15-9-18(25(37)38)11-19(10-15)26(39)40/h1-3,5-7,9-12H,4,8,13-14H2,(H,35,36)(H,37,38)(H,39,40)(H4,30,31,32)
InChIKeyZQKIULTYLSTXBM-UHFFFAOYSA-N
XLogP2.91
TPSA222.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.98
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic 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 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid (CID 71516622) is 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cc(C(=O)O)cc(C(=O)O)c3)c(Cl)c2)cc1.
What is the InChIKey of 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZQKIULTYLSTXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O9/c29-22-12-21(42-27(41)17-1-5-20(6-2-17)32-28(30)31)7-3-16(22)4-8-23(34)33(14-24(35)36)13-15-9-18(25(37)38)11-19(10-15)26(39)40/h1-3,5-7,9-12H,4,8,13-14H2,(H,35,36)(H,37,38)(H,39,40)(H4,30,31,32).
What are the key properties of 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid?
5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 596.98 g/mol, XLogP of 2.91, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 71516622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).