3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid

C29H28N4O7 — CID 85469793

About 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid

3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 85469793) has the molecular formula C29H28N4O7 and a molecular weight of 544.56 g/mol. Its IUPAC name is 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid
• PubChem CID: 85469793
• Molecular Formula: C29H28N4O7
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.20
• IUPAC Name: 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCC3CC(=O)N(CC(=O)O)Cc2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C29H28N4O7/c30-29(31)32-22-8-6-18(7-9-22)28(39)40-23-10-11-24-19(13-23)4-5-20(24)14-25(34)33(16-26(35)36)15-17-2-1-3-21(12-17)27(37)38/h1-3,6-13,20H,4-5,14-16H2,(H,35,36)(H,37,38)(H4,30,31,32)
• InChIKey: GXYDQKVKHALHDK-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid (CID 85469793) is 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCC3CC(=O)N(CC(=O)O)Cc2cccc(C(=O)O)c2)cc1.

What is the InChIKey of 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid?

The InChIKey is GXYDQKVKHALHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O7/c30-29(31)32-22-8-6-18(7-9-22)28(39)40-23-10-11-24-19(13-23)4-5-20(24)14-25(34)33(16-26(35)36)15-17-2-1-3-21(12-17)27(37)38/h1-3,6-13,20H,4-5,14-16H2,(H,35,36)(H,37,38)(H4,30,31,32).

What are the key properties of 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid?

3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 544.56 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2,3-dihydro-1H-inden-1-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 85469793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).