N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide

C38H41NO5 — CID 15515769

IUPACN-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide
SMILESCC(=O)N[C@@H]1C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@]2(COCc3ccccc3)C[C@H]12
InChIInChI=1S/C38H41NO5/c1-28(40)39-34-33-22-38(33,27-41-23-29-14-6-2-7-15-29)37(44-26-32-20-12-5-13-21-32)36(43-25-31-18-10-4-11-19-31)35(34)42-24-30-16-8-3-9-17-30/h2-21,33-37H,22-27H2,1H3,(H,39,40)/t33-,34+,35?,36-,37+,38+/m1/s1
InChIKeySNILGZZCWDAVSM-ILIIYOJGSA-N
MW591.75 g/mol
LogP6.48
Rot. Bonds14

About N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide

N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide (PubChem CID 15515769) has the molecular formula C38H41NO5 and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide
PubChem CID15515769
Molecular FormulaC38H41NO5
Molecular Weight591.75 g/mol
Exact Mass591.30
IUPAC NameN-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide
SMILESCC(=O)N[C@@H]1C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@]2(COCc3ccccc3)C[C@H]12
InChIInChI=1S/C38H41NO5/c1-28(40)39-34-33-22-38(33,27-41-23-29-14-6-2-7-15-29)37(44-26-32-20-12-5-13-21-32)36(43-25-31-18-10-4-11-19-31)35(34)42-24-30-16-8-3-9-17-30/h2-21,33-37H,22-27H2,1H3,(H,39,40)/t33-,34+,35?,36-,37+,38+/m1/s1
InChIKeySNILGZZCWDAVSM-ILIIYOJGSA-N
XLogP6.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide
CID 16664731
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 (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 138983723
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
CID 23241395
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146162729
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide?
The IUPAC name of N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide (CID 15515769) is N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide.
What is the SMILES notation for N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide?
The canonical SMILES for N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide is CC(=O)N[C@@H]1C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@]2(COCc3ccccc3)C[C@H]12.
What is the InChIKey of N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide?
The InChIKey is SNILGZZCWDAVSM-ILIIYOJGSA-N. The full InChI is InChI=1S/C38H41NO5/c1-28(40)39-34-33-22-38(33,27-41-23-29-14-6-2-7-15-29)37(44-26-32-20-12-5-13-21-32)36(43-25-31-18-10-4-11-19-31)35(34)42-24-30-16-8-3-9-17-30/h2-21,33-37H,22-27H2,1H3,(H,39,40)/t33-,34+,35?,36-,37+,38+/m1/s1.
What are the key properties of N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide?
N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide has a molecular weight of 591.75 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-bicyclo[4.1.0]heptanyl]acetamide is sourced from PubChem (CID 15515769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).