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

C27H25ClN4O7 — CID 71516564

IUPAC3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
SMILESCC(C(=O)N(CC(=O)O)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl
InChIInChI=1S/C27H25ClN4O7/c1-15(24(35)32(14-23(33)34)13-16-3-2-4-18(11-16)25(36)37)21-10-9-20(12-22(21)28)39-26(38)17-5-7-19(8-6-17)31-27(29)30/h2-12,15H,13-14H2,1H3,(H,33,34)(H,36,37)(H4,29,30,31)
InChIKeyUCLUAJGIZROTHN-UHFFFAOYSA-N
MW552.97 g/mol
LogP3.38
Rot. Bonds10

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

3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid (PubChem CID 71516564) has the molecular formula C27H25ClN4O7 and a molecular weight of 552.97 g/mol. Its IUPAC name is 3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
PubChem CID71516564
Molecular FormulaC27H25ClN4O7
Molecular Weight552.97 g/mol
Exact Mass552.14
IUPAC Name3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
SMILESCC(C(=O)N(CC(=O)O)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl
InChIInChI=1S/C27H25ClN4O7/c1-15(24(35)32(14-23(33)34)13-16-3-2-4-18(11-16)25(36)37)21-10-9-20(12-22(21)28)39-26(38)17-5-7-19(8-6-17)31-27(29)30/h2-12,15H,13-14H2,1H3,(H,33,34)(H,36,37)(H4,29,30,31)
InChIKeyUCLUAJGIZROTHN-UHFFFAOYSA-N
XLogP3.38
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.97
LogP ≤ 53.38
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-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid (CID 71516564) is 3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid is CC(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-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
The InChIKey is UCLUAJGIZROTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O7/c1-15(24(35)32(14-23(33)34)13-16-3-2-4-18(11-16)25(36)37)21-10-9-20(12-22(21)28)39-26(38)17-5-7-19(8-6-17)31-27(29)30/h2-12,15H,13-14H2,1H3,(H,33,34)(H,36,37)(H4,29,30,31).
What are the key properties of 3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid has a molecular weight of 552.97 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 71516564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).