5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate

C29H48N5O14+ — CID 162955891

IUPAC5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate
SMILESC=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@@H]2OC[NH2+]C)OC=C(C(=O)OC)[C@@]1(O)C=CC1C[NH+](CCO)CC(C(=O)[O-])C1N/C(N)=N/C
InChIInChI=1S/C29H47N5O14/c1-5-17-25(48-26-22(46-14-31-2)29(42,43)21(37)19(12-36)47-26)45-13-18(24(40)44-4)28(17,41)7-6-15-10-34(8-9-35)11-16(23(38)39)20(15)33-27(30)32-3/h5-7,13,15-17,19-22,25-26,31,35-37,41-43H,1,8-12,14H2,2-4H3,(H,38,39)(H3,30,32,33)/p+1/t15?,16?,17-,19+,20?,21+,22+,25+,26-,28+/m0/s1
InChIKeyWNWXRRVZEWQQRH-VCZRZJGTSA-O
MW690.72 g/mol
LogP-8.42
Rot. Bonds14

About 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate

5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate (PubChem CID 162955891) has the molecular formula C29H48N5O14+ and a molecular weight of 690.72 g/mol. Its IUPAC name is 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Name5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate
PubChem CID162955891
Molecular FormulaC29H48N5O14+
Molecular Weight690.72 g/mol
Exact Mass690.32
IUPAC Name5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate
SMILESC=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@@H]2OC[NH2+]C)OC=C(C(=O)OC)[C@@]1(O)C=CC1C[NH+](CCO)CC(C(=O)[O-])C1N/C(N)=N/C
InChIInChI=1S/C29H47N5O14/c1-5-17-25(48-26-22(46-14-31-2)29(42,43)21(37)19(12-36)47-26)45-13-18(24(40)44-4)28(17,41)7-6-15-10-34(8-9-35)11-16(23(38)39)20(15)33-27(30)32-3/h5-7,13,15-17,19-22,25-26,31,35-37,41-43H,1,8-12,14H2,2-4H3,(H,38,39)(H3,30,32,33)/p+1/t15?,16?,17-,19+,20?,21+,22+,25+,26-,28+/m0/s1
InChIKeyWNWXRRVZEWQQRH-VCZRZJGTSA-O
XLogP-8.42
TPSA296.19 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.72
LogP ≤ 5-8.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate with MolForge

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Related Compounds

5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate
CID 162843660
5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate
CID 163019051
5-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate
CID 162805424
5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate
CID 163161920
5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163125416
5-[2-[3-ethenyl-5-spiro[4.4]nonan-3-yloxycarbonyl-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]piperidin-1-ium-3-carboxylate
CID 163154067
3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid
CID 163180506
3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid
CID 163141166
5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-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'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163174115
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
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
5-[2-[2-[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 162864547

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate?
The IUPAC name of 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate (CID 162955891) is 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate?
The canonical SMILES for 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate is C=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@@H]2OC[NH2+]C)OC=C(C(=O)OC)[C@@]1(O)C=CC1C[NH+](CCO)CC(C(=O)[O-])C1N/C(N)=N/C.
What is the InChIKey of 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate?
The InChIKey is WNWXRRVZEWQQRH-VCZRZJGTSA-O. The full InChI is InChI=1S/C29H47N5O14/c1-5-17-25(48-26-22(46-14-31-2)29(42,43)21(37)19(12-36)47-26)45-13-18(24(40)44-4)28(17,41)7-6-15-10-34(8-9-35)11-16(23(38)39)20(15)33-27(30)32-3/h5-7,13,15-17,19-22,25-26,31,35-37,41-43H,1,8-12,14H2,2-4H3,(H,38,39)(H3,30,32,33)/p+1/t15?,16?,17-,19+,20?,21+,22+,25+,26-,28+/m0/s1.
What are the key properties of 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate?
5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate has a molecular weight of 690.72 g/mol, XLogP of -8.42, 14 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 162955891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).