methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C26H32N4O8 — CID 6669300

About methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6669300) has the molecular formula C26H32N4O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6669300
• Molecular Formula: C26H32N4O8
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.22
• IUPAC Name: methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: CCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCCO
• InChI: InChI=1S/C26H32N4O8/c1-3-37-26-20(5-4-14-31)21(17-6-8-18(9-7-17)25(33)36-2)15-22(38-26)24(32)28-13-12-27-23-11-10-19(16-29-23)30(34)35/h6-11,15-16,20-21,26,31H,3-5,12-14H2,1-2H3,(H,27,29)(H,28,32)/t20-,21-,26-/m0/s1
• InChIKey: VMACOCAURORYMH-WOVHNISZSA-N
• XLogP: 2.75
• TPSA: 162.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6669300) is methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCCO.

What is the InChIKey of methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is VMACOCAURORYMH-WOVHNISZSA-N. The full InChI is InChI=1S/C26H32N4O8/c1-3-37-26-20(5-4-14-31)21(17-6-8-18(9-7-17)25(33)36-2)15-22(38-26)24(32)28-13-12-27-23-11-10-19(16-29-23)30(34)35/h6-11,15-16,20-21,26,31H,3-5,12-14H2,1-2H3,(H,27,29)(H,28,32)/t20-,21-,26-/m0/s1.

What are the key properties of methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 528.56 g/mol, XLogP of 2.75, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6669300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).