1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane

C27H37N3O11 — CID 142287425

About 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane

1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane (PubChem CID 142287425) has the molecular formula C27H37N3O11 and a molecular weight of 579.60 g/mol. Its IUPAC name is 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane.

Molecular Properties

• Compound Name: 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane
• PubChem CID: 142287425
• Molecular Formula: C27H37N3O11
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.24
• IUPAC Name: 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane
• SMILES: CC.COCCOC(=O)C1=C(C)N(C(=O)OCOC(=O)CN)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H31N3O11.C2H6/c1-14(2)39-24(31)21-16(4)27(25(32)38-13-37-19(29)12-26)15(3)20(23(30)36-10-9-35-5)22(21)17-7-6-8-18(11-17)28(33)34;1-2/h6-8,11,14,22H,9-10,12-13,26H2,1-5H3;1-2H3
• InChIKey: LODBEJZOIKRTAZ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 186.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane?

The IUPAC name of 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane (CID 142287425) is 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane.

What is the SMILES notation for 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane?

The canonical SMILES for 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane is CC.COCCOC(=O)C1=C(C)N(C(=O)OCOC(=O)CN)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane?

The InChIKey is LODBEJZOIKRTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O11.C2H6/c1-14(2)39-24(31)21-16(4)27(25(32)38-13-37-19(29)12-26)15(3)20(23(30)36-10-9-35-5)22(21)17-7-6-8-18(11-17)28(33)34;1-2/h6-8,11,14,22H,9-10,12-13,26H2,1-5H3;1-2H3.

What are the key properties of 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane?

1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane has a molecular weight of 579.60 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane is sourced from PubChem (CID 142287425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).