prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate

C20H26N4O5 — CID 10916430

IUPACprop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
SMILESC=CCOC(=O)C1=C2[C@@H](CCCn3cncn3)CCO[C@@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C20H26N4O5/c1-3-8-29-20(27)17-15-13(5-4-7-23-11-21-10-22-23)6-9-28-18(15)16-14(12(2)25)19(26)24(16)17/h3,10-14,16,18,25H,1,4-9H2,2H3/t12-,13+,14-,16+,18+/m1/s1
InChIKeyZQCLYBRJZPFBKL-DBMJBKLQSA-N
MW402.45 g/mol
LogP0.67
Rot. Bonds8

About prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate

prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate (PubChem CID 10916430) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
PubChem CID10916430
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nameprop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
SMILESC=CCOC(=O)C1=C2[C@@H](CCCn3cncn3)CCO[C@@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C20H26N4O5/c1-3-8-29-20(27)17-15-13(5-4-7-23-11-21-10-22-23)6-9-28-18(15)16-14(12(2)25)19(26)24(16)17/h3,10-14,16,18,25H,1,4-9H2,2H3/t12-,13+,14-,16+,18+/m1/s1
InChIKeyZQCLYBRJZPFBKL-DBMJBKLQSA-N
XLogP0.67
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate with MolForge

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Related Compounds

prop-2-enyl (1S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 15238339
prop-2-enyl (1R,2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-thia-5-azatricyclo[5.3.0.02,5]dec-6-ene-6-carboxylate
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CID 15117420
prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
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CID 139711521
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[2-[5-(hydroxymethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57072749
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[2-(triazol-1-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57205610
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-methyl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86592503
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10788604
prop-2-enyl (1S,5R,8aS,8bR)-1-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-propan-2-yloxy-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
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prop-2-enyl 6-(1-hydroxyethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14370530
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57053316

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The IUPAC name of prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate (CID 10916430) is prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The canonical SMILES for prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate is C=CCOC(=O)C1=C2[C@@H](CCCn3cncn3)CCO[C@@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
The InChIKey is ZQCLYBRJZPFBKL-DBMJBKLQSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-3-8-29-20(27)17-15-13(5-4-7-23-11-21-10-22-23)6-9-28-18(15)16-14(12(2)25)19(26)24(16)17/h3,10-14,16,18,25H,1,4-9H2,2H3/t12-,13+,14-,16+,18+/m1/s1.
What are the key properties of prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate?
prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate is sourced from PubChem (CID 10916430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).