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

C27H25ClN4O7 — CID 71516567

IUPAC3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cccc(C(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C27H25ClN4O7/c28-22-13-21(39-26(38)18-4-8-20(9-5-18)31-27(29)30)10-6-17(22)7-11-23(33)32(15-24(34)35)14-16-2-1-3-19(12-16)25(36)37/h1-6,8-10,12-13H,7,11,14-15H2,(H,34,35)(H,36,37)(H4,29,30,31)
InChIKeyLSNFYQQWYNQMNC-UHFFFAOYSA-N
MW552.97 g/mol
LogP3.21
Rot. Bonds11

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

3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid (PubChem CID 71516567) has the molecular formula C27H25ClN4O7 and a molecular weight of 552.97 g/mol. Its IUPAC name is 3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
PubChem CID71516567
Molecular FormulaC27H25ClN4O7
Molecular Weight552.97 g/mol
Exact Mass552.14
IUPAC Name3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cccc(C(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C27H25ClN4O7/c28-22-13-21(39-26(38)18-4-8-20(9-5-18)31-27(29)30)10-6-17(22)7-11-23(33)32(15-24(34)35)14-16-2-1-3-19(12-16)25(36)37/h1-6,8-10,12-13H,7,11,14-15H2,(H,34,35)(H,36,37)(H4,29,30,31)
InChIKeyLSNFYQQWYNQMNC-UHFFFAOYSA-N
XLogP3.21
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.97
LogP ≤ 53.21
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-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid (CID 71516567) is 3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3cccc(C(=O)O)c3)c(Cl)c2)cc1.
What is the InChIKey of 3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
The InChIKey is LSNFYQQWYNQMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O7/c28-22-13-21(39-26(38)18-4-8-20(9-5-18)31-27(29)30)10-6-17(22)7-11-23(33)32(15-24(34)35)14-16-2-1-3-19(12-16)25(36)37/h1-6,8-10,12-13H,7,11,14-15H2,(H,34,35)(H,36,37)(H4,29,30,31).
What are the key properties of 3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid has a molecular weight of 552.97 g/mol, XLogP of 3.21, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 71516567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).