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

C31H46N2O8Si — CID 70804449

IUPACmethyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
SMILESCOC(=O)COC1C(N)[C@H](O[C@@H]2CCC[C@H](N)[C@H]2CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)OC(CO)[C@H]1O
InChIInChI=1S/C31H46N2O8Si/c1-31(2,42(37,20-11-6-4-7-12-20)21-13-8-5-9-14-21)17-22-23(32)15-10-16-24(22)40-30-27(33)29(39-19-26(35)38-3)28(36)25(18-34)41-30/h4-9,11-14,22-25,27-30,34,36-37H,10,15-19,32-33H2,1-3H3/t22-,23+,24-,25?,27?,28-,29?,30-/m1/s1
InChIKeyLPOPOAOWLKKXKZ-WGVLDJIXSA-N
MW602.80 g/mol
LogP0.39
Rot. Bonds11

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

methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (PubChem CID 70804449) has the molecular formula C31H46N2O8Si and a molecular weight of 602.80 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
PubChem CID70804449
Molecular FormulaC31H46N2O8Si
Molecular Weight602.80 g/mol
Exact Mass602.30
IUPAC Namemethyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
SMILESCOC(=O)COC1C(N)[C@H](O[C@@H]2CCC[C@H](N)[C@H]2CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)OC(CO)[C@H]1O
InChIInChI=1S/C31H46N2O8Si/c1-31(2,42(37,20-11-6-4-7-12-20)21-13-8-5-9-14-21)17-22-23(32)15-10-16-24(22)40-30-27(33)29(39-19-26(35)38-3)28(36)25(18-34)41-30/h4-9,11-14,22-25,27-30,34,36-37H,10,15-19,32-33H2,1-3H3/t22-,23+,24-,25?,27?,28-,29?,30-/m1/s1
InChIKeyLPOPOAOWLKKXKZ-WGVLDJIXSA-N
XLogP0.39
TPSA166.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.80
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The IUPAC name of methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (CID 70804449) is methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is COC(=O)COC1C(N)[C@H](O[C@@H]2CCC[C@H](N)[C@H]2CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)OC(CO)[C@H]1O.
What is the InChIKey of methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The InChIKey is LPOPOAOWLKKXKZ-WGVLDJIXSA-N. The full InChI is InChI=1S/C31H46N2O8Si/c1-31(2,42(37,20-11-6-4-7-12-20)21-13-8-5-9-14-21)17-22-23(32)15-10-16-24(22)40-30-27(33)29(39-19-26(35)38-3)28(36)25(18-34)41-30/h4-9,11-14,22-25,27-30,34,36-37H,10,15-19,32-33H2,1-3H3/t22-,23+,24-,25?,27?,28-,29?,30-/m1/s1.
What are the key properties of methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate has a molecular weight of 602.80 g/mol, XLogP of 0.39, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S)-3-amino-2-[(1R,2R,3S)-3-amino-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is sourced from PubChem (CID 70804449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).