3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid

C26H24ClN5O7 — CID 71516620

IUPAC3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)N(CC(=O)O)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl
InChIInChI=1S/C26H24ClN5O7/c1-31(26(38)32(14-22(33)34)13-15-3-2-4-17(11-15)23(35)36)21-10-9-19(12-20(21)27)39-24(37)16-5-7-18(8-6-16)30-25(28)29/h2-12H,13-14H2,1H3,(H,33,34)(H,35,36)(H4,28,29,30)
InChIKeyOZWQWPUGYJDKEB-UHFFFAOYSA-N
MW553.96 g/mol
LogP3.31
Rot. Bonds9

About 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid

3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 71516620) has the molecular formula C26H24ClN5O7 and a molecular weight of 553.96 g/mol. Its IUPAC name is 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID71516620
Molecular FormulaC26H24ClN5O7
Molecular Weight553.96 g/mol
Exact Mass553.14
IUPAC Name3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)N(CC(=O)O)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl
InChIInChI=1S/C26H24ClN5O7/c1-31(26(38)32(14-22(33)34)13-15-3-2-4-17(11-15)23(35)36)21-10-9-19(12-20(21)27)39-24(37)16-5-7-18(8-6-16)30-25(28)29/h2-12H,13-14H2,1H3,(H,33,34)(H,35,36)(H4,28,29,30)
InChIKeyOZWQWPUGYJDKEB-UHFFFAOYSA-N
XLogP3.31
TPSA188.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.96
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid (CID 71516620) is 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid is CN(C(=O)N(CC(=O)O)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl.
What is the InChIKey of 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is OZWQWPUGYJDKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O7/c1-31(26(38)32(14-22(33)34)13-15-3-2-4-17(11-15)23(35)36)21-10-9-19(12-20(21)27)39-24(37)16-5-7-18(8-6-16)30-25(28)29/h2-12H,13-14H2,1H3,(H,33,34)(H,35,36)(H4,28,29,30).
What are the key properties of 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid?
3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 553.96 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 71516620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).