3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid

C33H48N4O13 — CID 163126596

About 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid

3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid (PubChem CID 163126596) has the molecular formula C33H48N4O13 and a molecular weight of 708.76 g/mol. Its IUPAC name is 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid
• PubChem CID: 163126596
• Molecular Formula: C33H48N4O13
• Molecular Weight: 708.76 g/mol
• Exact Mass: 708.32
• IUPAC Name: 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CCCC2)C1C=CC1=C(N/C(N)=N/CCCO)C(C(=O)O)=CN(CCO)C1
• InChI: InChI=1S/C33H48N4O13/c1-2-20-21(9-8-18-14-37(11-13-39)15-22(29(44)45)25(18)36-33(34)35-10-5-12-38)23(30(46)48-19-6-3-4-7-19)17-47-31(20)50-32-28(43)27(42)26(41)24(16-40)49-32/h2,8-9,15,17,19-21,24,26-28,31-32,38-43H,1,3-7,10-14,16H2,(H,44,45)(H3,34,35,36)
• InChIKey: DNVIQNKURKUBDG-UHFFFAOYSA-N
• XLogP: -1.68
• TPSA: 266.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.76
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	9
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid?

The IUPAC name of 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid (CID 163126596) is 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid?

The canonical SMILES for 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CCCC2)C1C=CC1=C(N/C(N)=N/CCCO)C(C(=O)O)=CN(CCO)C1.

What is the InChIKey of 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid?

The InChIKey is DNVIQNKURKUBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O13/c1-2-20-21(9-8-18-14-37(11-13-39)15-22(29(44)45)25(18)36-33(34)35-10-5-12-38)23(30(46)48-19-6-3-4-7-19)17-47-31(20)50-32-28(43)27(42)26(41)24(16-40)49-32/h2,8-9,15,17,19-21,24,26-28,31-32,38-43H,1,3-7,10-14,16H2,(H,44,45)(H3,34,35,36).

What are the key properties of 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid?

3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid has a molecular weight of 708.76 g/mol, XLogP of -1.68, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 163126596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).