4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid

C27H29N5O8S — CID 155259366

About 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid

4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid (PubChem CID 155259366) has the molecular formula C27H29N5O8S and a molecular weight of 583.62 g/mol. Its IUPAC name is 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid
• PubChem CID: 155259366
• Molecular Formula: C27H29N5O8S
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.17
• IUPAC Name: 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid
• SMILES: CN([C@@H](CCc1ccc(C(=O)O)cc1)C(=O)O)S(=O)(=O)NCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
• InChI: InChI=1S/C27H29N5O8S/c1-32(23(25(35)36)15-6-17-2-7-19(8-3-17)24(33)34)41(38,39)30-16-18-4-13-22(14-5-18)40-26(37)20-9-11-21(12-10-20)31-27(28)29/h2-5,7-14,23,30H,6,15-16H2,1H3,(H,33,34)(H,35,36)(H4,28,29,31)/t23-/m0/s1
• InChIKey: FGNJTWZFKFOBQY-QHCPKHFHSA-N
• XLogP: 1.86
• TPSA: 214.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	5
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-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid?

The IUPAC name of 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid (CID 155259366) is 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid.

What is the SMILES notation for 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid?

The canonical SMILES for 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid is CN([C@@H](CCc1ccc(C(=O)O)cc1)C(=O)O)S(=O)(=O)NCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.

What is the InChIKey of 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid?

The InChIKey is FGNJTWZFKFOBQY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N5O8S/c1-32(23(25(35)36)15-6-17-2-7-19(8-3-17)24(33)34)41(38,39)30-16-18-4-13-22(14-5-18)40-26(37)20-9-11-21(12-10-20)31-27(28)29/h2-5,7-14,23,30H,6,15-16H2,1H3,(H,33,34)(H,35,36)(H4,28,29,31)/t23-/m0/s1.

What are the key properties of 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid?

4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid has a molecular weight of 583.62 g/mol, XLogP of 1.86, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid is sourced from PubChem (CID 155259366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).