2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid

C28H27ClN4O7 — CID 71516623

IUPAC2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cccc(CC(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C28H27ClN4O7/c29-23-14-22(40-27(39)20-4-8-21(9-5-20)32-28(30)31)10-6-19(23)7-11-24(34)33(16-26(37)38)15-18-3-1-2-17(12-18)13-25(35)36/h1-6,8-10,12,14H,7,11,13,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32)
InChIKeyRZBGZSWATUVCHE-UHFFFAOYSA-N
MW567.00 g/mol
LogP3.14
Rot. Bonds12

About 2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid

2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid (PubChem CID 71516623) has the molecular formula C28H27ClN4O7 and a molecular weight of 567.00 g/mol. Its IUPAC name is 2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid
PubChem CID71516623
Molecular FormulaC28H27ClN4O7
Molecular Weight567.00 g/mol
Exact Mass566.16
IUPAC Name2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cccc(CC(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C28H27ClN4O7/c29-23-14-22(40-27(39)20-4-8-21(9-5-20)32-28(30)31)10-6-19(23)7-11-24(34)33(16-26(37)38)15-18-3-1-2-17(12-18)13-25(35)36/h1-6,8-10,12,14H,7,11,13,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32)
InChIKeyRZBGZSWATUVCHE-UHFFFAOYSA-N
XLogP3.14
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.00
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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]methyl]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]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid (CID 71516623) is 2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cccc(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]methyl]phenyl]acetic acid?
The InChIKey is RZBGZSWATUVCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O7/c29-23-14-22(40-27(39)20-4-8-21(9-5-20)32-28(30)31)10-6-19(23)7-11-24(34)33(16-26(37)38)15-18-3-1-2-17(12-18)13-25(35)36/h1-6,8-10,12,14H,7,11,13,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32).
What are the key properties of 2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid?
2-[3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]phenyl]acetic acid has a molecular weight of 567.00 g/mol, XLogP of 3.14, 12 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]methyl]phenyl]acetic acid is sourced from PubChem (CID 71516623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).