N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C33H41NO6 — CID 10973631

IUPACN-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(O)C(C)C
InChIInChI=1S/C33H41NO6/c1-23(2)30(36)32-29(34-24(3)35)33(39-21-27-17-11-6-12-18-27)31(38-20-26-15-9-5-10-16-26)28(40-32)22-37-19-25-13-7-4-8-14-25/h4-18,23,28-33,36H,19-22H2,1-3H3,(H,34,35)/t28-,29+,30?,31-,32+,33-/m1/s1
InChIKeyGIWRADDOSNUTJB-YAMVRALOSA-N
MW547.69 g/mol
LogP4.66
Rot. Bonds13

About N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 10973631) has the molecular formula C33H41NO6 and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID10973631
Molecular FormulaC33H41NO6
Molecular Weight547.69 g/mol
Exact Mass547.29
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(O)C(C)C
InChIInChI=1S/C33H41NO6/c1-23(2)30(36)32-29(34-24(3)35)33(39-21-27-17-11-6-12-18-27)31(38-20-26-15-9-5-10-16-26)28(40-32)22-37-19-25-13-7-4-8-14-25/h4-18,23,28-33,36H,19-22H2,1-3H3,(H,34,35)/t28-,29+,30?,31-,32+,33-/m1/s1
InChIKeyGIWRADDOSNUTJB-YAMVRALOSA-N
XLogP4.66
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
4-amino-N-((2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-phenethoxytetrahydro-2H-pyran-3-yl)butanamide
CID 45102042
3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide
CID 46902023
4-amino-N-((2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-phenethoxytetrahydro-2H-pyran-3-yl)butanamide
CID 52941607
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
N-(5-Amino-2-benzyloxy-4-hydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide
CID 44341501
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 10973631) is N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(O)C(C)C.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is GIWRADDOSNUTJB-YAMVRALOSA-N. The full InChI is InChI=1S/C33H41NO6/c1-23(2)30(36)32-29(34-24(3)35)33(39-21-27-17-11-6-12-18-27)31(38-20-26-15-9-5-10-16-26)28(40-32)22-37-19-25-13-7-4-8-14-25/h4-18,23,28-33,36H,19-22H2,1-3H3,(H,34,35)/t28-,29+,30?,31-,32+,33-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 547.69 g/mol, XLogP of 4.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-2-(1-hydroxy-2-methylpropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 10973631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).