(4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one

C49H52N4O8 — CID 11061826

IUPAC(4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESC[C@@H](C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C49H52N4O8/c1-35(44(51-52-50)48(54)53-41(33-60-49(53)55)28-36-17-7-2-8-18-36)27-42-45(57-30-38-21-11-4-12-22-38)47(59-32-40-25-15-6-16-26-40)46(58-31-39-23-13-5-14-24-39)43(61-42)34-56-29-37-19-9-3-10-20-37/h2-26,35,41-47H,27-34H2,1H3/t35-,41+,42-,43+,44-,45-,46-,47+/m0/s1
InChIKeyKOWHREWZLZUYSJ-FRMNQZCJSA-N
MW824.98 g/mol
LogP9.02
Rot. Bonds20

About (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one

(4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 11061826) has the molecular formula C49H52N4O8 and a molecular weight of 824.98 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID11061826
Molecular FormulaC49H52N4O8
Molecular Weight824.98 g/mol
Exact Mass824.38
IUPAC Name(4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESC[C@@H](C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C49H52N4O8/c1-35(44(51-52-50)48(54)53-41(33-60-49(53)55)28-36-17-7-2-8-18-36)27-42-45(57-30-38-21-11-4-12-22-38)47(59-32-40-25-15-6-16-26-40)46(58-31-39-23-13-5-14-24-39)43(61-42)34-56-29-37-19-9-3-10-20-37/h2-26,35,41-47H,27-34H2,1H3/t35-,41+,42-,43+,44-,45-,46-,47+/m0/s1
InChIKeyKOWHREWZLZUYSJ-FRMNQZCJSA-N
XLogP9.02
TPSA141.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-benzyl-3-[(2R,3S)-2-bromo-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 10952982
(4R)-4-benzyl-3-[(3S)-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 10963828
(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one
CID 11556719
benzyl (2S)-2-[[(2S)-2-[[4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate
CID 57411549
benzyl (2S)-2-[[(2S)-2-[[(2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate
CID 57411550
benzyl (2S)-2-[[(2S)-2-[[(2S)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate
CID 57411658
(4R)-4-benzyl-3-[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 10887177
Tert-butyl 2-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
CID 69221507
Tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
CID 69223885
Tert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
CID 69224620
Tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
CID 69350258
Tert-butyl 2-[2-methylpropyl-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
CID 69626000

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 11061826) is (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one is C[C@@H](C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is KOWHREWZLZUYSJ-FRMNQZCJSA-N. The full InChI is InChI=1S/C49H52N4O8/c1-35(44(51-52-50)48(54)53-41(33-60-49(53)55)28-36-17-7-2-8-18-36)27-42-45(57-30-38-21-11-4-12-22-38)47(59-32-40-25-15-6-16-26-40)46(58-31-39-23-13-5-14-24-39)43(61-42)34-56-29-37-19-9-3-10-20-37/h2-26,35,41-47H,27-34H2,1H3/t35-,41+,42-,43+,44-,45-,46-,47+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one?
(4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 824.98 g/mol, XLogP of 9.02, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11061826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).