5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid

C29H46N4O12 — CID 162807396

About 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid

5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid (PubChem CID 162807396) has the molecular formula C29H46N4O12 and a molecular weight of 642.70 g/mol. Its IUPAC name is 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid
• PubChem CID: 162807396
• Molecular Formula: C29H46N4O12
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.31
• IUPAC Name: 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid
• SMILES: C=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2OCC)OC=C(C(=O)OC)[C@H]1C=CC1CN(CCO)CC(C(=O)O)C1N/C(N)=N/C
• InChI: InChI=1S/C29H46N4O12/c1-5-16-17(8-7-15-11-33(9-10-34)12-18(25(38)39)21(15)32-29(30)31-3)19(26(40)41-4)14-43-27(16)45-28-24(42-6-2)23(37)22(36)20(13-35)44-28/h5,7-8,14-18,20-24,27-28,34-37H,1,6,9-13H2,2-4H3,(H,38,39)(H3,30,31,32)/t15?,16-,17+,18?,20-,21?,22-,23+,24+,27-,28+/m1/s1
• InChIKey: NPXXRQAWZVONJL-XCDGZNQYSA-N
• XLogP: -2.24
• TPSA: 235.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid?

The IUPAC name of 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid (CID 162807396) is 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid?

The canonical SMILES for 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid is C=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2OCC)OC=C(C(=O)OC)[C@H]1C=CC1CN(CCO)CC(C(=O)O)C1N/C(N)=N/C.

What is the InChIKey of 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid?

The InChIKey is NPXXRQAWZVONJL-XCDGZNQYSA-N. The full InChI is InChI=1S/C29H46N4O12/c1-5-16-17(8-7-15-11-33(9-10-34)12-18(25(38)39)21(15)32-29(30)31-3)19(26(40)41-4)14-43-27(16)45-28-24(42-6-2)23(37)22(36)20(13-35)44-28/h5,7-8,14-18,20-24,27-28,34-37H,1,6,9-13H2,2-4H3,(H,38,39)(H3,30,31,32)/t15?,16-,17+,18?,20-,21?,22-,23+,24+,27-,28+/m1/s1.

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

5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid has a molecular weight of 642.70 g/mol, XLogP of -2.24, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R,3R,4S)-3-ethenyl-2-[(2S,3S,4S,5S,6R)-3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 162807396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).