5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid

C29H42N4O13 — CID 163167605

About 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid

5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid (PubChem CID 163167605) has the molecular formula C29H42N4O13 and a molecular weight of 654.67 g/mol. Its IUPAC name is 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid
• PubChem CID: 163167605
• Molecular Formula: C29H42N4O13
• Molecular Weight: 654.67 g/mol
• Exact Mass: 654.27
• IUPAC Name: 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1C=CC1=CN(CCO)CC(C(=O)O)=C1N/C(N)=N/CCCO
• InChI: InChI=1S/C29H42N4O13/c1-3-16-17(19(26(42)43-2)14-44-27(16)46-28-24(39)23(38)22(37)20(13-36)45-28)6-5-15-11-33(8-10-35)12-18(25(40)41)21(15)32-29(30)31-7-4-9-34/h3,5-6,11,14,16-17,20,22-24,27-28,34-39H,1,4,7-10,12-13H2,2H3,(H,40,41)(H3,30,31,32)
• InChIKey: UBTIQEZHSOPOHE-UHFFFAOYSA-N
• XLogP: -2.99
• TPSA: 266.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.67
LogP ≤ 5	-2.99
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 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid?

The IUPAC name of 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid (CID 163167605) is 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid.

What is the SMILES notation for 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid?

The canonical SMILES for 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1C=CC1=CN(CCO)CC(C(=O)O)=C1N/C(N)=N/CCCO.

What is the InChIKey of 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid?

The InChIKey is UBTIQEZHSOPOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O13/c1-3-16-17(19(26(42)43-2)14-44-27(16)46-28-24(39)23(38)22(37)20(13-36)45-28)6-5-15-11-33(8-10-35)12-18(25(40)41)21(15)32-29(30)31-7-4-9-34/h3,5-6,11,14,16-17,20,22-24,27-28,34-39H,1,4,7-10,12-13H2,2H3,(H,40,41)(H3,30,31,32).

What are the key properties of 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid?

5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid has a molecular weight of 654.67 g/mol, XLogP of -2.99, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-ethenyl-5-methoxycarbonyl-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-3-carboxylic acid is sourced from PubChem (CID 163167605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).