1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea

C42H44N2O6 — CID 102255225

IUPAC1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea
SMILESO=C(NCc1ccccc1)N[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H44N2O6/c45-42(43-26-32-16-6-1-7-17-32)44-41-40(49-30-36-24-14-5-15-25-36)39(48-29-35-22-12-4-13-23-35)38(47-28-34-20-10-3-11-21-34)37(50-41)31-46-27-33-18-8-2-9-19-33/h1-25,37-41H,26-31H2,(H2,43,44,45)/t37-,38+,39+,40-,41+/m1/s1
InChIKeyNKEXXASNSDKEKJ-RSGFCBGISA-N
MW672.82 g/mol
LogP7.18
Rot. Bonds16

About 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea

1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea (PubChem CID 102255225) has the molecular formula C42H44N2O6 and a molecular weight of 672.82 g/mol. Its IUPAC name is 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea
PubChem CID102255225
Molecular FormulaC42H44N2O6
Molecular Weight672.82 g/mol
Exact Mass672.32
IUPAC Name1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea
SMILESO=C(NCc1ccccc1)N[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H44N2O6/c45-42(43-26-32-16-6-1-7-17-32)44-41-40(49-30-36-24-14-5-15-25-36)39(48-29-35-22-12-4-13-23-35)38(47-28-34-20-10-3-11-21-34)37(50-41)31-46-27-33-18-8-2-9-19-33/h1-25,37-41H,26-31H2,(H2,43,44,45)/t37-,38+,39+,40-,41+/m1/s1
InChIKeyNKEXXASNSDKEKJ-RSGFCBGISA-N
XLogP7.18
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea
CID 11521002
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
N-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzamide
CID 132990345
[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamate
CID 102396246
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 132563700
N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 23730048
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[2,2,5,5-tetramethyl-3-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate
CID 101354514
[2,2,5,5-tetramethyl-3-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoyl]pyrrol-1-yl] acetate
CID 101354513
N-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-methylpropane-2-sulfinamide
CID 132821800

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea (CID 102255225) is 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea is O=C(NCc1ccccc1)N[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea?
The InChIKey is NKEXXASNSDKEKJ-RSGFCBGISA-N. The full InChI is InChI=1S/C42H44N2O6/c45-42(43-26-32-16-6-1-7-17-32)44-41-40(49-30-36-24-14-5-15-25-36)39(48-29-35-22-12-4-13-23-35)38(47-28-34-20-10-3-11-21-34)37(50-41)31-46-27-33-18-8-2-9-19-33/h1-25,37-41H,26-31H2,(H2,43,44,45)/t37-,38+,39+,40-,41+/m1/s1.
What are the key properties of 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea?
1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea has a molecular weight of 672.82 g/mol, XLogP of 7.18, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 102255225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).