2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride

C46H57ClN10O19S2 — CID 155093444

About 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride

2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride (PubChem CID 155093444) has the molecular formula C46H57ClN10O19S2 and a molecular weight of 1153.60 g/mol. Its IUPAC name is 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride
• PubChem CID: 155093444
• Molecular Formula: C46H57ClN10O19S2
• Molecular Weight: 1153.60 g/mol
• Exact Mass: 1152.29
• IUPAC Name: 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride
• SMILES: Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N(CCOCCOCCOCCN(C(CC(=O)O)C(=O)O)S(=O)(=O)NCc3ccc(OC(=O)c4ccc(N=C(N)N)cc4)cc3)C(CC(=O)O)C(=O)O)cc2)cc1
• InChI: InChI=1S/C46H56N10O19S2.ClH/c47-45(48)53-33-9-5-31(6-10-33)43(65)74-35-13-1-29(2-14-35)27-51-76(67,68)55(37(41(61)62)25-39(57)58)17-19-71-21-23-73-24-22-72-20-18-56(38(42(63)64)26-40(59)60)77(69,70)52-28-30-3-15-36(16-4-30)75-44(66)32-7-11-34(12-8-32)54-46(49)50;/h1-16,37-38,51-52H,17-28H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H4,47,48,53)(H4,49,50,54);1H
• InChIKey: AFXMGUNPRJBDGJ-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 457.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.60
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride?

The IUPAC name of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride (CID 155093444) is 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride.

What is the SMILES notation for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride?

The canonical SMILES for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride is Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N(CCOCCOCCOCCN(C(CC(=O)O)C(=O)O)S(=O)(=O)NCc3ccc(OC(=O)c4ccc(N=C(N)N)cc4)cc3)C(CC(=O)O)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride?

The InChIKey is AFXMGUNPRJBDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N10O19S2.ClH/c47-45(48)53-33-9-5-31(6-10-33)43(65)74-35-13-1-29(2-14-35)27-51-76(67,68)55(37(41(61)62)25-39(57)58)17-19-71-21-23-73-24-22-72-20-18-56(38(42(63)64)26-40(59)60)77(69,70)52-28-30-3-15-36(16-4-30)75-44(66)32-7-11-34(12-8-32)54-46(49)50;/h1-16,37-38,51-52H,17-28H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H4,47,48,53)(H4,49,50,54);1H.

What are the key properties of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride?

2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride has a molecular weight of 1153.60 g/mol, XLogP of 0.24, 34 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride is sourced from PubChem (CID 155093444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).