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

C33H29ClN4O7 — CID 90291236

IUPAC3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(Cc3cccc(C(=O)O)c3)Cc3cccc(C(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C33H29ClN4O7/c34-28-17-27(45-32(44)23-7-11-26(12-8-23)37-33(35)36)13-9-22(28)10-14-29(39)38(18-20-3-1-5-24(15-20)30(40)41)19-21-4-2-6-25(16-21)31(42)43/h1-9,11-13,15-17H,10,14,18-19H2,(H,40,41)(H,42,43)(H4,35,36,37)
InChIKeyJFRJDMYJBSGXDU-UHFFFAOYSA-N
MW629.07 g/mol
LogP5.02
Rot. Bonds12

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

3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid (PubChem CID 90291236) has the molecular formula C33H29ClN4O7 and a molecular weight of 629.07 g/mol. Its IUPAC name is 3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
PubChem CID90291236
Molecular FormulaC33H29ClN4O7
Molecular Weight629.07 g/mol
Exact Mass628.17
IUPAC Name3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(Cc3cccc(C(=O)O)c3)Cc3cccc(C(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C33H29ClN4O7/c34-28-17-27(45-32(44)23-7-11-26(12-8-23)37-33(35)36)13-9-22(28)10-14-29(39)38(18-20-3-1-5-24(15-20)30(40)41)19-21-4-2-6-25(16-21)31(42)43/h1-9,11-13,15-17H,10,14,18-19H2,(H,40,41)(H,42,43)(H4,35,36,37)
InChIKeyJFRJDMYJBSGXDU-UHFFFAOYSA-N
XLogP5.02
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 55.02
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-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid (CID 90291236) is 3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(Cc3cccc(C(=O)O)c3)Cc3cccc(C(=O)O)c3)c(Cl)c2)cc1.
What is the InChIKey of 3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
The InChIKey is JFRJDMYJBSGXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O7/c34-28-17-27(45-32(44)23-7-11-26(12-8-23)37-33(35)36)13-9-22(28)10-14-29(39)38(18-20-3-1-5-24(15-20)30(40)41)19-21-4-2-6-25(16-21)31(42)43/h1-9,11-13,15-17H,10,14,18-19H2,(H,40,41)(H,42,43)(H4,35,36,37).
What are the key properties of 3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid?
3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid has a molecular weight of 629.07 g/mol, XLogP of 5.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-carboxyphenyl)methyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 90291236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).