benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate

C38H42N2O7 — CID 138983723

IUPACbenzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate
SMILESCC(=O)NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)N(C(=O)OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C38H42N2O7/c1-28(42)39-35-33(22-41)40(38(43)47-26-32-20-12-5-13-21-32)34(27-44-23-29-14-6-2-7-15-29)36(45-24-30-16-8-3-9-17-30)37(35)46-25-31-18-10-4-11-19-31/h2-21,33-37,41H,22-27H2,1H3,(H,39,42)/t33-,34?,35?,36-,37?/m1/s1
InChIKeyFQDRYOVJFZEEAI-OBPYCPPLSA-N
MW638.76 g/mol
LogP5.26
Rot. Bonds14

About benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate

benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate (PubChem CID 138983723) has the molecular formula C38H42N2O7 and a molecular weight of 638.76 g/mol. Its IUPAC name is benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate
PubChem CID138983723
Molecular FormulaC38H42N2O7
Molecular Weight638.76 g/mol
Exact Mass638.30
IUPAC Namebenzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate
SMILESCC(=O)NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)N(C(=O)OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C38H42N2O7/c1-28(42)39-35-33(22-41)40(38(43)47-26-32-20-12-5-13-21-32)34(27-44-23-29-14-6-2-7-15-29)36(45-24-30-16-8-3-9-17-30)37(35)46-25-31-18-10-4-11-19-31/h2-21,33-37,41H,22-27H2,1H3,(H,39,42)/t33-,34?,35?,36-,37?/m1/s1
InChIKeyFQDRYOVJFZEEAI-OBPYCPPLSA-N
XLogP5.26
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 101491879
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
CID 11721325
1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 14629884
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876
N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 101430538
N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide
CID 15515769

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate (CID 138983723) is benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate is CC(=O)NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)N(C(=O)OCc2ccccc2)[C@@H]1CO.
What is the InChIKey of benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate?
The InChIKey is FQDRYOVJFZEEAI-OBPYCPPLSA-N. The full InChI is InChI=1S/C38H42N2O7/c1-28(42)39-35-33(22-41)40(38(43)47-26-32-20-12-5-13-21-32)34(27-44-23-29-14-6-2-7-15-29)36(45-24-30-16-8-3-9-17-30)37(35)46-25-31-18-10-4-11-19-31/h2-21,33-37,41H,22-27H2,1H3,(H,39,42)/t33-,34?,35?,36-,37?/m1/s1.
What are the key properties of benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate?
benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate has a molecular weight of 638.76 g/mol, XLogP of 5.26, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 138983723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).