methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate

C39H58N2O10Si — CID 91448615

IUPACmethyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate
SMILESCOC(=O)CO[C@@H]1C(NC(=O)C(C)C)[C@H](O[C@H]2CCC[C@@H](NC(=O)C(C)C)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(CO)[C@H]1O
InChIInChI=1S/C39H58N2O10Si/c1-24(2)36(45)40-28-20-15-21-29(34(28)51-52(39(5,6)7,26-16-11-9-12-17-26)27-18-13-10-14-19-27)49-38-32(41-37(46)25(3)4)35(48-23-31(43)47-8)33(44)30(22-42)50-38/h9-14,16-19,24-25,28-30,32-35,38,42,44H,15,20-23H2,1-8H3,(H,40,45)(H,41,46)/t28-,29+,30?,32?,33-,34+,35-,38-/m1/s1
InChIKeyCMVSVAVKELEUAU-VTKUXZBASA-N
MW742.98 g/mol
LogP2.42
Rot. Bonds14

About methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate

methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate (PubChem CID 91448615) has the molecular formula C39H58N2O10Si and a molecular weight of 742.98 g/mol. Its IUPAC name is methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate
PubChem CID91448615
Molecular FormulaC39H58N2O10Si
Molecular Weight742.98 g/mol
Exact Mass742.39
IUPAC Namemethyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate
SMILESCOC(=O)CO[C@@H]1C(NC(=O)C(C)C)[C@H](O[C@H]2CCC[C@@H](NC(=O)C(C)C)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(CO)[C@H]1O
InChIInChI=1S/C39H58N2O10Si/c1-24(2)36(45)40-28-20-15-21-29(34(28)51-52(39(5,6)7,26-16-11-9-12-17-26)27-18-13-10-14-19-27)49-38-32(41-37(46)25(3)4)35(48-23-31(43)47-8)33(44)30(22-42)50-38/h9-14,16-19,24-25,28-30,32-35,38,42,44H,15,20-23H2,1-8H3,(H,40,45)(H,41,46)/t28-,29+,30?,32?,33-,34+,35-,38-/m1/s1
InChIKeyCMVSVAVKELEUAU-VTKUXZBASA-N
XLogP2.42
TPSA161.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.98
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triphenylsilyl-chitin
CID 129851630
Gal2Ac3Ac4Ac6Ac(b1-4)[TBDPS(-6)]GlcNAc(b)-N3
CID 162406393
TfaNH(-2d)[TBDPS(-6)]a-Glc1Me
CID 101248139
methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 10650815
N-[(2R,4R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
CID 58153210
methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 58400102
methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 58400107
methyl 2-[(4R,5R)-2-[(1S,2S,3S)-2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methyl-2-oxobutyl)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate
CID 58400116
methyl 2-[(4R,5R)-3-amino-2-[(2R,3S,6S)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 58400157
methyl 2-[(4R,5R)-3-amino-2-[(2R,3S)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 58400224
methyl 2-[(2S,4R,5S)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 68252401
methyl 2-[(4R,5S)-3-amino-2-[(2R,3S,6S)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
CID 68252406

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate?
The IUPAC name of methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate (CID 91448615) is methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate is COC(=O)CO[C@@H]1C(NC(=O)C(C)C)[C@H](O[C@H]2CCC[C@@H](NC(=O)C(C)C)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(CO)[C@H]1O.
What is the InChIKey of methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate?
The InChIKey is CMVSVAVKELEUAU-VTKUXZBASA-N. The full InChI is InChI=1S/C39H58N2O10Si/c1-24(2)36(45)40-28-20-15-21-29(34(28)51-52(39(5,6)7,26-16-11-9-12-17-26)27-18-13-10-14-19-27)49-38-32(41-37(46)25(3)4)35(48-23-31(43)47-8)33(44)30(22-42)50-38/h9-14,16-19,24-25,28-30,32-35,38,42,44H,15,20-23H2,1-8H3,(H,40,45)(H,41,46)/t28-,29+,30?,32?,33-,34+,35-,38-/m1/s1.
What are the key properties of methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate?
methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate has a molecular weight of 742.98 g/mol, XLogP of 2.42, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4R,5S)-2-[(1S,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylpropanoylamino)cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-methylpropanoylamino)oxan-4-yl]oxyacetate is sourced from PubChem (CID 91448615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).