5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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

C37H56N4O14 — CID 163163097

IUPAC5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OC(C)C)OC=C(C(=O)OC2CCCCC2)[C@H]1/C=C\C1=CN(CCO)CC(C(=O)O)=C1N/C(N)=N/CCCO
InChIInChI=1S/C37H56N4O14/c1-4-24-25(12-11-22-17-41(14-16-43)18-26(32(46)47)29(22)40-36(38)39-13-8-15-42)27(33(48)53-23-9-6-5-7-10-23)20-51-34(24)55-35-31(52-21(2)3)37(49,50)30(45)28(19-44)54-35/h4,11-12,17,20-21,23-25,28,30-31,34-35,42-45,49-50H,1,5-10,13-16,18-19H2,2-3H3,(H,46,47)(H3,38,39,40)/b12-11-/t24-,25+,28-,30-,31+,34+,35+/m1/s1
InChIKeyRRLYZRPTBFYWAI-BRLOGDLQSA-N
MW780.87 g/mol
LogP-0.54
Rot. Bonds17

About 5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 163163097) has the molecular formula C37H56N4O14 and a molecular weight of 780.87 g/mol. Its IUPAC name is 5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 Name5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 CID163163097
Molecular FormulaC37H56N4O14
Molecular Weight780.87 g/mol
Exact Mass780.38
IUPAC Name5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OC(C)C)OC=C(C(=O)OC2CCCCC2)[C@H]1/C=C\C1=CN(CCO)CC(C(=O)O)=C1N/C(N)=N/CCCO
InChIInChI=1S/C37H56N4O14/c1-4-24-25(12-11-22-17-41(14-16-43)18-26(32(46)47)29(22)40-36(38)39-13-8-15-42)27(33(48)53-23-9-6-5-7-10-23)20-51-34(24)55-35-31(52-21(2)3)37(49,50)30(45)28(19-44)54-35/h4,11-12,17,20-21,23-25,28,30-31,34-35,42-45,49-50H,1,5-10,13-16,18-19H2,2-3H3,(H,46,47)(H3,38,39,40)/b12-11-/t24-,25+,28-,30-,31+,34+,35+/m1/s1
InChIKeyRRLYZRPTBFYWAI-BRLOGDLQSA-N
XLogP-0.54
TPSA275.55 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.87
LogP ≤ 5-0.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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'}

Analyze 5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 163163097) is 5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OC(C)C)OC=C(C(=O)OC2CCCCC2)[C@H]1/C=C\C1=CN(CCO)CC(C(=O)O)=C1N/C(N)=N/CCCO.
What is the InChIKey of 5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 RRLYZRPTBFYWAI-BRLOGDLQSA-N. The full InChI is InChI=1S/C37H56N4O14/c1-4-24-25(12-11-22-17-41(14-16-43)18-26(32(46)47)29(22)40-36(38)39-13-8-15-42)27(33(48)53-23-9-6-5-7-10-23)20-51-34(24)55-35-31(52-21(2)3)37(49,50)30(45)28(19-44)54-35/h4,11-12,17,20-21,23-25,28,30-31,34-35,42-45,49-50H,1,5-10,13-16,18-19H2,2-3H3,(H,46,47)(H3,38,39,40)/b12-11-/t24-,25+,28-,30-,31+,34+,35+/m1/s1.
What are the key properties of 5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 780.87 g/mol, XLogP of -0.54, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 163163097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).