[(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate

C24H35NO10 — CID 10577233

IUPAC[(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate
SMILESCOC[C@H](OC)[C@H]1O[C@H]([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)[C@H](OC(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C24H35NO10/c1-24(2,3)35-23(28)25-16(22(27)32-7)18-20(34-21(26)14-11-9-8-10-12-14)19(31-6)17(33-18)15(30-5)13-29-4/h8-12,15-20H,13H2,1-7H3,(H,25,28)/t15-,16+,17+,18+,19-,20-/m0/s1
InChIKeyZJVUTRXBZDULDB-SFUSBHMVSA-N
MW497.54 g/mol
LogP1.72
Rot. Bonds10

About [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate

[(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate (PubChem CID 10577233) has the molecular formula C24H35NO10 and a molecular weight of 497.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate
PubChem CID10577233
Molecular FormulaC24H35NO10
Molecular Weight497.54 g/mol
Exact Mass497.23
IUPAC Name[(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate
SMILESCOC[C@H](OC)[C@H]1O[C@H]([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)[C@H](OC(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C24H35NO10/c1-24(2,3)35-23(28)25-16(22(27)32-7)18-20(34-21(26)14-11-9-8-10-12-14)19(31-6)17(33-18)15(30-5)13-29-4/h8-12,15-20H,13H2,1-7H3,(H,25,28)/t15-,16+,17+,18+,19-,20-/m0/s1
InChIKeyZJVUTRXBZDULDB-SFUSBHMVSA-N
XLogP1.72
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate
CID 10766858
[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate
CID 11045184
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 135037392
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
CID 11404452
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815130
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate (CID 10577233) is [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate is COC[C@H](OC)[C@H]1O[C@H]([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)[C@H](OC(=O)c2ccccc2)[C@H]1OC.
What is the InChIKey of [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate?
The InChIKey is ZJVUTRXBZDULDB-SFUSBHMVSA-N. The full InChI is InChI=1S/C24H35NO10/c1-24(2,3)35-23(28)25-16(22(27)32-7)18-20(34-21(26)14-11-9-8-10-12-14)19(31-6)17(33-18)15(30-5)13-29-4/h8-12,15-20H,13H2,1-7H3,(H,25,28)/t15-,16+,17+,18+,19-,20-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate?
[(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate has a molecular weight of 497.54 g/mol, XLogP of 1.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 10577233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).