4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C27H26N4O7S — CID 85469852

About 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid

4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 85469852) has the molecular formula C27H26N4O7S and a molecular weight of 550.59 g/mol. Its IUPAC name is 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 85469852
• Molecular Formula: C27H26N4O7S
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.15
• IUPAC Name: 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CC[C@@H](C(=O)N(CC(=O)O)Cc2csc(C(=O)O)c2)C3)cc1
• InChI: InChI=1S/C27H26N4O7S/c28-27(29)30-20-6-3-16(4-7-20)26(37)38-21-8-5-17-10-19(2-1-18(17)11-21)24(34)31(13-23(32)33)12-15-9-22(25(35)36)39-14-15/h3-9,11,14,19H,1-2,10,12-13H2,(H,32,33)(H,35,36)(H4,28,29,30)/t19-/m1/s1
• InChIKey: WBWAXLBPIVCEBK-LJQANCHMSA-N
• XLogP: 2.79
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 85469852) is 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CC[C@@H](C(=O)N(CC(=O)O)Cc2csc(C(=O)O)c2)C3)cc1.

What is the InChIKey of 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

The InChIKey is WBWAXLBPIVCEBK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N4O7S/c28-27(29)30-20-6-3-16(4-7-20)26(37)38-21-8-5-17-10-19(2-1-18(17)11-21)24(34)31(13-23(32)33)12-15-9-22(25(35)36)39-14-15/h3-9,11,14,19H,1-2,10,12-13H2,(H,32,33)(H,35,36)(H4,28,29,30)/t19-/m1/s1.

What are the key properties of 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid?

4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 550.59 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[carboxymethyl-[(2R)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 85469852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).