bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine)

C46H42N6O12 — CID 139063677

About bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine)

bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine) (PubChem CID 139063677) has the molecular formula C46H42N6O12 and a molecular weight of 870.87 g/mol. Its IUPAC name is bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine).

Molecular Properties

• Compound Name: bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine)
• PubChem CID: 139063677
• Molecular Formula: C46H42N6O12
• Molecular Weight: 870.87 g/mol
• Exact Mass: 870.29
• IUPAC Name: bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine)
• SMILES: NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(N)=O.NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(N)=O.c1ccncc1.c1ccncc1
• InChI: InChI=1S/2C18H16N2O6.2C5H5N/c2*19-15(21)13(25-17(23)11-7-3-1-4-8-11)14(16(20)22)26-18(24)12-9-5-2-6-10-12;2*1-2-4-6-5-3-1/h2*1-10,13-14H,(H2,19,21)(H2,20,22);2*1-5H/t2*13-,14-;;/m11../s1
• InChIKey: FTLIYIQPZDROHJ-ZPPFHPPYSA-N
• XLogP: 2.98
• TPSA: 303.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.87
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine)?

The IUPAC name of bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine) (CID 139063677) is bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine).

What is the SMILES notation for bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine)?

The canonical SMILES for bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine) is NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(N)=O.NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(N)=O.c1ccncc1.c1ccncc1.

What is the InChIKey of bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine)?

The InChIKey is FTLIYIQPZDROHJ-ZPPFHPPYSA-N. The full InChI is InChI=1S/2C18H16N2O6.2C5H5N/c2*19-15(21)13(25-17(23)11-7-3-1-4-8-11)14(16(20)22)26-18(24)12-9-5-2-6-10-12;2*1-2-4-6-5-3-1/h2*1-10,13-14H,(H2,19,21)(H2,20,22);2*1-5H/t2*13-,14-;;/m11../s1.

What are the key properties of bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine)?

bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine) has a molecular weight of 870.87 g/mol, XLogP of 2.98, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(2R,3R)-1,4-diamino-3-benzoyloxy-1,4-dioxobutan-2-yl] benzoate);bis(pyridine) is sourced from PubChem (CID 139063677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).