5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid

C31H45N4O12+ — CID 163176698

About 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid

5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid (PubChem CID 163176698) has the molecular formula C31H45N4O12+ and a molecular weight of 665.72 g/mol. Its IUPAC name is 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid
• PubChem CID: 163176698
• Molecular Formula: C31H45N4O12+
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.30
• IUPAC Name: 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CCCC2)C1C=CC1=C[NH+](CCO)CC(C(=O)O)=C1N/C(N)=N/C
• InChI: InChI=1S/C31H44N4O12/c1-3-18-19(9-8-16-12-35(10-11-36)13-20(27(41)42)23(16)34-31(32)33-2)21(28(43)45-17-6-4-5-7-17)15-44-29(18)47-30-26(40)25(39)24(38)22(14-37)46-30/h3,8-9,12,15,17-19,22,24-26,29-30,36-40H,1,4-7,10-11,13-14H2,2H3,(H,41,42)(H3,32,33,34)/p+1
• InChIKey: XNSAMIXEEVWGDW-UHFFFAOYSA-O
• XLogP: -2.85
• TPSA: 247.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid?

The IUPAC name of 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid (CID 163176698) is 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid.

What is the SMILES notation for 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid?

The canonical SMILES for 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CCCC2)C1C=CC1=C[NH+](CCO)CC(C(=O)O)=C1N/C(N)=N/C.

What is the InChIKey of 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid?

The InChIKey is XNSAMIXEEVWGDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H44N4O12/c1-3-18-19(9-8-16-12-35(10-11-36)13-20(27(41)42)23(16)34-31(32)33-2)21(28(43)45-17-6-4-5-7-17)15-44-29(18)47-30-26(40)25(39)24(38)22(14-37)46-30/h3,8-9,12,15,17-19,22,24-26,29-30,36-40H,1,4-7,10-11,13-14H2,2H3,(H,41,42)(H3,32,33,34)/p+1.

What are the key properties of 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid?

5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid has a molecular weight of 665.72 g/mol, XLogP of -2.85, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 163176698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).