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

C42H49ClN10O16S2 — CID 155093552

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

2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride (PubChem CID 155093552) has the molecular formula C42H49ClN10O16S2 and a molecular weight of 1049.49 g/mol. Its IUPAC name is 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride
• PubChem CID: 155093552
• Molecular Formula: C42H49ClN10O16S2
• Molecular Weight: 1049.49 g/mol
• Exact Mass: 1048.25
• IUPAC Name: 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride
• SMILES: Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N(CCCCN(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/C42H48N10O16S2.ClH/c43-41(44)49-29-11-7-27(8-12-29)39(61)67-31-15-3-25(4-16-31)23-47-69(63,64)51(33(37(57)58)21-35(53)54)19-1-2-20-52(34(38(59)60)22-36(55)56)70(65,66)48-24-26-5-17-32(18-6-26)68-40(62)28-9-13-30(14-10-28)50-42(45)46;/h3-18,33-34,47-48H,1-2,19-24H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,43,44,49)(H4,45,46,50);1H
• InChIKey: NMMRJDKVOFQOOD-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 429.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.49
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride (CID 155093552) is 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride.

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

The canonical SMILES for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride is Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N(CCCCN(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-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride?

The InChIKey is NMMRJDKVOFQOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N10O16S2.ClH/c43-41(44)49-29-11-7-27(8-12-29)39(61)67-31-15-3-25(4-16-31)23-47-69(63,64)51(33(37(57)58)21-35(53)54)19-1-2-20-52(34(38(59)60)22-36(55)56)70(65,66)48-24-26-5-17-32(18-6-26)68-40(62)28-9-13-30(14-10-28)50-42(45)46;/h3-18,33-34,47-48H,1-2,19-24H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,43,44,49)(H4,45,46,50);1H.

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

2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride has a molecular weight of 1049.49 g/mol, XLogP of 0.97, 27 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride is sourced from PubChem (CID 155093552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).