ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate

C41H47NO8 — CID 135018016

IUPACethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H47NO8/c1-2-46-38(44)25-42-37(43)24-23-35-39(47-27-32-17-9-4-10-18-32)41(49-29-34-21-13-6-14-22-34)40(48-28-33-19-11-5-12-20-33)36(50-35)30-45-26-31-15-7-3-8-16-31/h3-22,35-36,39-41H,2,23-30H2,1H3,(H,42,43)/t35-,36-,39+,40-,41-/m1/s1
InChIKeyDHLBBNDHFOYKCK-RYPNICBYSA-N
MW681.83 g/mol
LogP6.19
Rot. Bonds19

About ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate

ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate (PubChem CID 135018016) has the molecular formula C41H47NO8 and a molecular weight of 681.83 g/mol. Its IUPAC name is ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate
PubChem CID135018016
Molecular FormulaC41H47NO8
Molecular Weight681.83 g/mol
Exact Mass681.33
IUPAC Nameethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H47NO8/c1-2-46-38(44)25-42-37(43)24-23-35-39(47-27-32-17-9-4-10-18-32)41(49-29-34-21-13-6-14-22-34)40(48-28-33-19-11-5-12-20-33)36(50-35)30-45-26-31-15-7-3-8-16-31/h3-22,35-36,39-41H,2,23-30H2,1H3,(H,42,43)/t35-,36-,39+,40-,41-/m1/s1
InChIKeyDHLBBNDHFOYKCK-RYPNICBYSA-N
XLogP6.19
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate 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

sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
CID 90664077
N1,N6-Di[(1S)-2-phenyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470104
N1,N6-Di[(1S)-2-methyl-1-(benzyloxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470105
1-O-benzyl 5-O-cyclohexyl (2S)-2-[[4-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-oxobutyl]amino]pentanedioate
CID 44419076
dibenzyl (2S)-2-[4-[[(2S)-5-(2,4-dimethylpentan-3-yloxy)-1,5-dioxo-1-phenylmethoxypentan-2-yl]-[4-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-oxobutyl]amino]butanoylamino]pentanedioate
CID 44419077
(2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730448
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730452
methyl (2S)-2-[[(2R)-2-[(4R,5R)-5-[(1R)-2-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-1-benzyloxy-2-oxo-ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-benzyloxy-acetyl]amino]-3-phenyl-propanoate
CID 470103
methyl (3S,4R,5S,6R)-5-acetamido-2-fluoro-4-phenylmethoxy-3-phenylselanyl-6-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylate
CID 13963372
ethyl 4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoate
CID 57411082
benzyl 2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 58004512

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate?
The IUPAC name of ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate (CID 135018016) is ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate is CCOC(=O)CNC(=O)CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate?
The InChIKey is DHLBBNDHFOYKCK-RYPNICBYSA-N. The full InChI is InChI=1S/C41H47NO8/c1-2-46-38(44)25-42-37(43)24-23-35-39(47-27-32-17-9-4-10-18-32)41(49-29-34-21-13-6-14-22-34)40(48-28-33-19-11-5-12-20-33)36(50-35)30-45-26-31-15-7-3-8-16-31/h3-22,35-36,39-41H,2,23-30H2,1H3,(H,42,43)/t35-,36-,39+,40-,41-/m1/s1.
What are the key properties of ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate?
ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate has a molecular weight of 681.83 g/mol, XLogP of 6.19, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoylamino]acetate is sourced from PubChem (CID 135018016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).