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

C31H51N5O14 — CID 162812782

About 5-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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 162812782) has the molecular formula C31H51N5O14 and a molecular weight of 717.77 g/mol. Its IUPAC name is 5-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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: 162812782
• Molecular Formula: C31H51N5O14
• Molecular Weight: 717.77 g/mol
• Exact Mass: 717.34
• IUPAC Name: 5-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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)C2OCNC)OC=C(C(=O)OC)C1C=CC1CN(CCO)CC(C(=O)O)C1N/C(N)=N/CCCO
• InChI: InChI=1S/C31H51N5O14/c1-4-18-19(7-6-17-12-36(9-11-38)13-20(26(41)42)23(17)35-30(32)34-8-5-10-37)21(27(43)46-3)15-47-28(18)50-29-25(48-16-33-2)31(44,45)24(40)22(14-39)49-29/h4,6-7,15,17-20,22-25,28-29,33,37-40,44-45H,1,5,8-14,16H2,2-3H3,(H,41,42)(H3,32,34,35)
• InChIKey: UIFJGNUHAZNVME-UHFFFAOYSA-N
• XLogP: -4.01
• TPSA: 287.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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 162812782) is 5-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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)C2OCNC)OC=C(C(=O)OC)C1C=CC1CN(CCO)CC(C(=O)O)C1N/C(N)=N/CCCO.

What is the InChIKey of 5-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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 UIFJGNUHAZNVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N5O14/c1-4-18-19(7-6-17-12-36(9-11-38)13-20(26(41)42)23(17)35-30(32)34-8-5-10-37)21(27(43)46-3)15-47-28(18)50-29-25(48-16-33-2)31(44,45)24(40)22(14-39)49-29/h4,6-7,15,17-20,22-25,28-29,33,37-40,44-45H,1,5,8-14,16H2,2-3H3,(H,41,42)(H3,32,34,35).

What are the key properties of 5-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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 717.77 g/mol, XLogP of -4.01, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-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 162812782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).