5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid

C37H60N4O14 — CID 163152868

About 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid

5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid (PubChem CID 163152868) has the molecular formula C37H60N4O14 and a molecular weight of 784.90 g/mol. Its IUPAC name is 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid
• PubChem CID: 163152868
• Molecular Formula: C37H60N4O14
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.41
• IUPAC Name: 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OC(C)C)OC=C(C(=O)OC2CCCCC2)C1C=CC1CN(CCO)CC(C(=O)O)C1N/C(N)=N/CCCO
• InChI: InChI=1S/C37H60N4O14/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/h4,11-12,20-26,28-31,34-35,42-45,49-50H,1,5-10,13-19H2,2-3H3,(H,46,47)(H3,38,39,40)
• InChIKey: CDOAEZGOVHJASS-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 275.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.90
LogP ≤ 5	-1.07
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-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid?

The IUPAC name of 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid (CID 163152868) is 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid?

The canonical SMILES for 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OC(C)C)OC=C(C(=O)OC2CCCCC2)C1C=CC1CN(CCO)CC(C(=O)O)C1N/C(N)=N/CCCO.

What is the InChIKey of 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid?

The InChIKey is CDOAEZGOVHJASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N4O14/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/h4,11-12,20-26,28-31,34-35,42-45,49-50H,1,5-10,13-19H2,2-3H3,(H,46,47)(H3,38,39,40).

What are the key properties of 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid?

5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid has a molecular weight of 784.90 g/mol, XLogP of -1.07, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[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]piperidine-3-carboxylic acid is sourced from PubChem (CID 163152868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).