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

C31H46N4O14 — CID 163172722

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

5-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-3-carboxylic acid (PubChem CID 163172722) has the molecular formula C31H46N4O14 and a molecular weight of 698.72 g/mol. Its IUPAC name is 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-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-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-3-carboxylic acid
• PubChem CID: 163172722
• Molecular Formula: C31H46N4O14
• Molecular Weight: 698.72 g/mol
• Exact Mass: 698.30
• IUPAC Name: 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-3-carboxylic acid
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OCC)OC=C(C(=O)OC)[C@H]1/C=C/C1=CN(CCO)CC(C(=O)O)=C1N/C(N)=N/CCCO
• InChI: InChI=1S/C31H46N4O14/c1-4-18-19(8-7-17-13-35(10-12-37)14-20(26(40)41)23(17)34-30(32)33-9-6-11-36)21(27(42)45-3)16-47-28(18)49-29-25(46-5-2)31(43,44)24(39)22(15-38)48-29/h4,7-8,13,16,18-19,22,24-25,28-29,36-39,43-44H,1,5-6,9-12,14-15H2,2-3H3,(H,40,41)(H3,32,33,34)/b8-7+/t18-,19+,22-,24-,25+,28+,29+/m1/s1
• InChIKey: WAPYSXVTMMSLCQ-YLEBNBJGSA-N
• XLogP: -2.63
• TPSA: 275.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.72
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-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-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-3-carboxylic acid (CID 163172722) is 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-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-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-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-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-3-carboxylic acid is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OCC)OC=C(C(=O)OC)[C@H]1/C=C/C1=CN(CCO)CC(C(=O)O)=C1N/C(N)=N/CCCO.

What is the InChIKey of 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-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 WAPYSXVTMMSLCQ-YLEBNBJGSA-N. The full InChI is InChI=1S/C31H46N4O14/c1-4-18-19(8-7-17-13-35(10-12-37)14-20(26(40)41)23(17)34-30(32)33-9-6-11-36)21(27(42)45-3)16-47-28(18)49-29-25(46-5-2)31(43,44)24(39)22(15-38)48-29/h4,7-8,13,16,18-19,22,24-25,28-29,36-39,43-44H,1,5-6,9-12,14-15H2,2-3H3,(H,40,41)(H3,32,33,34)/b8-7+/t18-,19+,22-,24-,25+,28+,29+/m1/s1.

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

5-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-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 698.72 g/mol, XLogP of -2.63, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-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 163172722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).