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

C30H48N4O12 — CID 162864549

About 5-[2-[(2R,3R,4S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid (PubChem CID 162864549) has the molecular formula C30H48N4O12 and a molecular weight of 656.73 g/mol. Its IUPAC name is 5-[2-[(2R,3R,4S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid
• PubChem CID: 162864549
• Molecular Formula: C30H48N4O12
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.33
• IUPAC Name: 5-[2-[(2R,3R,4S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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]2OC(C)C)OC=C(C(=O)OC)[C@H]1C=CC1CN(CCO)CC(C(=O)O)C1N/C(N)=N/C
• InChI: InChI=1S/C30H48N4O12/c1-6-17-18(8-7-16-11-34(9-10-35)12-19(26(39)40)22(16)33-30(31)32-4)20(27(41)42-5)14-43-28(17)46-29-25(44-15(2)3)24(38)23(37)21(13-36)45-29/h6-8,14-19,21-25,28-29,35-38H,1,9-13H2,2-5H3,(H,39,40)(H3,31,32,33)/t16?,17-,18+,19?,21-,22?,23-,24+,25+,28-,29+/m1/s1
• InChIKey: JSCUWALKKJKCSS-VYWXWPJHSA-N
• XLogP: -1.85
• TPSA: 235.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	-1.85
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)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid (CID 162864549) is 5-[2-[(2R,3R,4S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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]2OC(C)C)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)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidine-3-carboxylic acid?

The InChIKey is JSCUWALKKJKCSS-VYWXWPJHSA-N. The full InChI is InChI=1S/C30H48N4O12/c1-6-17-18(8-7-16-11-34(9-10-35)12-19(26(39)40)22(16)33-30(31)32-4)20(27(41)42-5)14-43-28(17)46-29-25(44-15(2)3)24(38)23(37)21(13-36)45-29/h6-8,14-19,21-25,28-29,35-38H,1,9-13H2,2-5H3,(H,39,40)(H3,31,32,33)/t16?,17-,18+,19?,21-,22?,23-,24+,25+,28-,29+/m1/s1.

What are the key properties of 5-[2-[(2R,3R,4S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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 656.73 g/mol, XLogP of -1.85, 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)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-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 162864549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).