(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid

C40H38N8O16 — CID 146540316

About (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid

(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid (PubChem CID 146540316) has the molecular formula C40H38N8O16 and a molecular weight of 886.78 g/mol. Its IUPAC name is (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid
• PubChem CID: 146540316
• Molecular Formula: C40H38N8O16
• Molecular Weight: 886.78 g/mol
• Exact Mass: 886.24
• IUPAC Name: (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2cc(OCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)cc(C(=O)N[C@H](CC(=O)O)C(=O)O)c3)cc(C(=O)N[C@H](CC(=O)O)C(=O)O)c2)cc1
• InChI: InChI=1S/C40H38N8O16/c41-39(42)45-23-5-1-19(2-6-23)37(59)63-27-13-21(33(53)47-29(35(55)56)17-31(49)50)11-25(15-27)61-9-10-62-26-12-22(34(54)48-30(36(57)58)18-32(51)52)14-28(16-26)64-38(60)20-3-7-24(8-4-20)46-40(43)44/h1-8,11-16,29-30H,9-10,17-18H2,(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)/t29-,30-/m1/s1
• InChIKey: DPVNGJRJAAMJLG-LOYHVIPDSA-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 (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid?

The IUPAC name of (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid (CID 146540316) is (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid.

What is the SMILES notation for (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid?

The canonical SMILES for (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2cc(OCCOc3cc(OC(=O)c4ccc(N=C(N)N)cc4)cc(C(=O)N[C@H](CC(=O)O)C(=O)O)c3)cc(C(=O)N[C@H](CC(=O)O)C(=O)O)c2)cc1.

What is the InChIKey of (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid?

The InChIKey is DPVNGJRJAAMJLG-LOYHVIPDSA-N. The full InChI is InChI=1S/C40H38N8O16/c41-39(42)45-23-5-1-19(2-6-23)37(59)63-27-13-21(33(53)47-29(35(55)56)17-31(49)50)11-25(15-27)61-9-10-62-26-12-22(34(54)48-30(36(57)58)18-32(51)52)14-28(16-26)64-38(60)20-3-7-24(8-4-20)46-40(43)44/h1-8,11-16,29-30H,9-10,17-18H2,(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)/t29-,30-/m1/s1.

What are the key properties of (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid?

(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]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 (2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 146540316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).