N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C61H77N2O9PSi — CID 23250972

IUPACN-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H](COP(OCc2ccccc2)N(C(C)C)C(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C61H77N2O9PSi/c1-46(2)63(47(3)4)73(68-42-52-33-21-12-22-34-52)69-43-53(44-70-74(61(6,7)8,54-35-23-13-24-36-54)55-37-25-14-26-38-55)71-60-57(62-48(5)64)59(67-41-51-31-19-11-20-32-51)58(66-40-50-29-17-10-18-30-50)56(72-60)45-65-39-49-27-15-9-16-28-49/h9-38,46-47,53,56-60H,39-45H2,1-8H3,(H,62,64)/t53-,56+,57+,58+,59+,60-,73?/m0/s1
InChIKeyIOLXBCIDZWPTHC-AKGZIXAXSA-N
MW1041.35 g/mol
LogP11.14
Rot. Bonds27

About N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 23250972) has the molecular formula C61H77N2O9PSi and a molecular weight of 1041.35 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID23250972
Molecular FormulaC61H77N2O9PSi
Molecular Weight1041.35 g/mol
Exact Mass1040.51
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H](COP(OCc2ccccc2)N(C(C)C)C(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C61H77N2O9PSi/c1-46(2)63(47(3)4)73(68-42-52-33-21-12-22-34-52)69-43-53(44-70-74(61(6,7)8,54-35-23-13-24-36-54)55-37-25-14-26-38-55)71-60-57(62-48(5)64)59(67-41-51-31-19-11-20-32-51)58(66-40-50-29-17-10-18-30-50)56(72-60)45-65-39-49-27-15-9-16-28-49/h9-38,46-47,53,56-60H,39-45H2,1-8H3,(H,62,64)/t53-,56+,57+,58+,59+,60-,73?/m0/s1
InChIKeyIOLXBCIDZWPTHC-AKGZIXAXSA-N
XLogP11.14
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.35
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 23250972) is N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@@H](O[C@@H](COP(OCc2ccccc2)N(C(C)C)C(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is IOLXBCIDZWPTHC-AKGZIXAXSA-N. The full InChI is InChI=1S/C61H77N2O9PSi/c1-46(2)63(47(3)4)73(68-42-52-33-21-12-22-34-52)69-43-53(44-70-74(61(6,7)8,54-35-23-13-24-36-54)55-37-25-14-26-38-55)71-60-57(62-48(5)64)59(67-41-51-31-19-11-20-32-51)58(66-40-50-29-17-10-18-30-50)56(72-60)45-65-39-49-27-15-9-16-28-49/h9-38,46-47,53,56-60H,39-45H2,1-8H3,(H,62,64)/t53-,56+,57+,58+,59+,60-,73?/m0/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 1041.35 g/mol, XLogP of 11.14, 27 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxypropan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 23250972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).