2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid

C40H38N8O16 — CID 146540339

About 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid

2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid (PubChem CID 146540339) has the molecular formula C40H38N8O16 and a molecular weight of 886.78 g/mol. Its IUPAC name is 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid
• PubChem CID: 146540339
• Molecular Formula: C40H38N8O16
• Molecular Weight: 886.78 g/mol
• Exact Mass: 886.24
• IUPAC Name: 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)ccc3C(=O)NC(CC(=O)O)C(=O)O)c2)cc1
• InChI: InChI=1S/C40H38N8O16/c41-39(42)45-21-5-1-19(2-6-21)37(59)63-23-9-11-25(33(53)47-27(35(55)56)17-31(49)50)29(15-23)61-13-14-62-30-16-24(64-38(60)20-3-7-22(8-4-20)46-40(43)44)10-12-26(30)34(54)48-28(36(57)58)18-32(51)52/h1-12,15-16,27-28H,13-14,17-18H2,(H,47,53)(H,48,54)(H,49,50)(H,51,52)(H,55,56)(H,57,58)(H4,41,42,45)(H4,43,44,46)
• InChIKey: DNFKGXAXEFQWHG-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 407.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.78
LogP ≤ 5	0.71
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]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid?

The IUPAC name of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid (CID 146540339) is 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)ccc3C(=O)NC(CC(=O)O)C(=O)O)c2)cc1.

What is the InChIKey of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid?

The InChIKey is DNFKGXAXEFQWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N8O16/c41-39(42)45-21-5-1-19(2-6-21)37(59)63-23-9-11-25(33(53)47-27(35(55)56)17-31(49)50)29(15-23)61-13-14-62-30-16-24(64-38(60)20-3-7-22(8-4-20)46-40(43)44)10-12-26(30)34(54)48-28(36(57)58)18-32(51)52/h1-12,15-16,27-28H,13-14,17-18H2,(H,47,53)(H,48,54)(H,49,50)(H,51,52)(H,55,56)(H,57,58)(H4,41,42,45)(H4,43,44,46).

What are the key properties of 2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid?

2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid has a molecular weight of 886.78 g/mol, XLogP of 0.71, 21 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]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 146540339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).