2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid

C30H26N4O7 — CID 90432775

About 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid

2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid (PubChem CID 90432775) has the molecular formula C30H26N4O7 and a molecular weight of 554.56 g/mol. Its IUPAC name is 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid
• PubChem CID: 90432775
• Molecular Formula: C30H26N4O7
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.18
• IUPAC Name: 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CC(=O)O)Cc4ccc(CC(=O)O)cc4)ccc3c2)cc1
• InChI: InChI=1S/C30H26N4O7/c31-30(32)33-24-10-7-20(8-11-24)29(40)41-25-12-9-21-14-23(6-5-22(21)15-25)28(39)34(17-27(37)38)16-19-3-1-18(2-4-19)13-26(35)36/h1-12,14-15H,13,16-17H2,(H,35,36)(H,37,38)(H4,31,32,33)
• InChIKey: ZNFUTOCVDGXZRF-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	3.32
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 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid (CID 90432775) is 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3cc(C(=O)N(CC(=O)O)Cc4ccc(CC(=O)O)cc4)ccc3c2)cc1.

What is the InChIKey of 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid?

The InChIKey is ZNFUTOCVDGXZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O7/c31-30(32)33-24-10-7-20(8-11-24)29(40)41-25-12-9-21-14-23(6-5-22(21)15-25)28(39)34(17-27(37)38)16-19-3-1-18(2-4-19)13-26(35)36/h1-12,14-15H,13,16-17H2,(H,35,36)(H,37,38)(H4,31,32,33).

What are the key properties of 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid?

2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid has a molecular weight of 554.56 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 90432775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).