2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid

C42H42N8O15 — CID 155093385

About 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid

2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid (PubChem CID 155093385) has the molecular formula C42H42N8O15 and a molecular weight of 898.84 g/mol. Its IUPAC name is 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid
• PubChem CID: 155093385
• Molecular Formula: C42H42N8O15
• Molecular Weight: 898.84 g/mol
• Exact Mass: 898.28
• IUPAC Name: 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2cccc(C(=O)N(CCOCCN(C(=O)c3cccc(OC(=O)c4ccc(N=C(N)N)cc4)c3)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)c2)cc1
• InChI: InChI=1S/C42H42N8O15/c43-41(44)47-27-11-7-23(8-12-27)39(61)64-29-5-1-3-25(19-29)35(55)49(31(37(57)58)21-33(51)52)15-17-63-18-16-50(32(38(59)60)22-34(53)54)36(56)26-4-2-6-30(20-26)65-40(62)24-9-13-28(14-10-24)48-42(45)46/h1-14,19-20,31-32H,15-18,21-22H2,(H,51,52)(H,53,54)(H,57,58)(H,59,60)(H4,43,44,47)(H4,45,46,48)
• InChIKey: MFNQMYCUKAZZTH-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 380.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.84
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid?

The IUPAC name of 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid (CID 155093385) is 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid?

The canonical SMILES for 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2cccc(C(=O)N(CCOCCN(C(=O)c3cccc(OC(=O)c4ccc(N=C(N)N)cc4)c3)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)c2)cc1.

What is the InChIKey of 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid?

The InChIKey is MFNQMYCUKAZZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N8O15/c43-41(44)47-27-11-7-23(8-12-27)39(61)64-29-5-1-3-25(19-29)35(55)49(31(37(57)58)21-33(51)52)15-17-63-18-16-50(32(38(59)60)22-34(53)54)36(56)26-4-2-6-30(20-26)65-40(62)24-9-13-28(14-10-24)48-42(45)46/h1-14,19-20,31-32H,15-18,21-22H2,(H,51,52)(H,53,54)(H,57,58)(H,59,60)(H4,43,44,47)(H4,45,46,48).

What are the key properties of 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid?

2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid has a molecular weight of 898.84 g/mol, XLogP of 1.39, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid is sourced from PubChem (CID 155093385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).