[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate

C53H57F2N3O13 — CID 158666009

IUPAC[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F.C=CCNC(=O)N(CC=C)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C27H30FNO7.C26H27FN2O6/c1-5-16-29(26(32)36-27(2,3)4)23-21(28)22(35-25(31)19-14-10-7-11-15-19)20(34-23)17-33-24(30)18-12-8-6-9-13-18;1-3-15-28-26(32)29(16-4-2)23-21(27)22(35-25(31)19-13-9-6-10-14-19)20(34-23)17-33-24(30)18-11-7-5-8-12-18/h5-15,20-23H,1,16-17H2,2-4H3;3-14,20-23H,1-2,15-17H2,(H,28,32)/t2*20-,21+,22-,23-/m11/s1
InChIKeyIDIZYYADWLCVOB-YYYMHGANSA-N
MW982.04 g/mol
LogP8.07
Rot. Bonds18

About [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate (PubChem CID 158666009) has the molecular formula C53H57F2N3O13 and a molecular weight of 982.04 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate
PubChem CID158666009
Molecular FormulaC53H57F2N3O13
Molecular Weight982.04 g/mol
Exact Mass981.39
IUPAC Name[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F.C=CCNC(=O)N(CC=C)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C27H30FNO7.C26H27FN2O6/c1-5-16-29(26(32)36-27(2,3)4)23-21(28)22(35-25(31)19-14-10-7-11-15-19)20(34-23)17-33-24(30)18-12-8-6-9-13-18;1-3-15-28-26(32)29(16-4-2)23-21(27)22(35-25(31)19-13-9-6-10-14-19)20(34-23)17-33-24(30)18-11-7-5-8-12-18/h5-15,20-23H,1,16-17H2,2-4H3;3-14,20-23H,1-2,15-17H2,(H,28,32)/t2*20-,21+,22-,23-/m11/s1
InChIKeyIDIZYYADWLCVOB-YYYMHGANSA-N
XLogP8.07
TPSA185.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.04
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

[4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]-2-propyloxolan-3-yl] benzoate
CID 91122220
[(2R,3R,4S,5R)-5-(3-benzoyl-2-oxo-4,7-dihydro-1,3-diazepin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate;[(2R,3R,4S)-3-benzoyloxy-5-[[benzoyl(prop-2-enyl)carbamoyl]-prop-2-enylamino]-4-fluorooxolan-2-yl]methyl benzoate;methane
CID 158436612
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate
CID 91544992
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 101019750
tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate
CID 57007658
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate
CID 11843318
tert-butyl N-methyl-N-propoxycarbamate;[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 175462591
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate (CID 158666009) is [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate is C=CCN(C(=O)OC(C)(C)C)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F.C=CCNC(=O)N(CC=C)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate?
The InChIKey is IDIZYYADWLCVOB-YYYMHGANSA-N. The full InChI is InChI=1S/C27H30FNO7.C26H27FN2O6/c1-5-16-29(26(32)36-27(2,3)4)23-21(28)22(35-25(31)19-14-10-7-11-15-19)20(34-23)17-33-24(30)18-12-8-6-9-13-18;1-3-15-28-26(32)29(16-4-2)23-21(27)22(35-25(31)19-13-9-6-10-14-19)20(34-23)17-33-24(30)18-11-7-5-8-12-18/h5-15,20-23H,1,16-17H2,2-4H3;3-14,20-23H,1-2,15-17H2,(H,28,32)/t2*20-,21+,22-,23-/m11/s1.
What are the key properties of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate has a molecular weight of 982.04 g/mol, XLogP of 8.07, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 158666009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).