[(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate

C41H44N4O7S — CID 102168077

IUPAC[(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate
SMILESCCC(CC)N(CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](Sc2ccccc2)O[C@H](CO)[C@@H]1OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H44N4O7S/c1-3-28(4-2)45(41(48)50-26-34-32-21-13-11-19-30(32)31-20-12-14-22-33(31)34)23-36(47)52-39-37(43-44-42)40(53-29-17-9-6-10-18-29)51-35(24-46)38(39)49-25-27-15-7-5-8-16-27/h5-22,28,34-35,37-40,46H,3-4,23-26H2,1-2H3/t35-,37-,38+,39-,40-/m1/s1
InChIKeyGXECIOHQBJHYDY-HRSAFRLBSA-N
MW736.89 g/mol
LogP8.11
Rot. Bonds15

About [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate

[(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate (PubChem CID 102168077) has the molecular formula C41H44N4O7S and a molecular weight of 736.89 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate
PubChem CID102168077
Molecular FormulaC41H44N4O7S
Molecular Weight736.89 g/mol
Exact Mass736.29
IUPAC Name[(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate
SMILESCCC(CC)N(CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](Sc2ccccc2)O[C@H](CO)[C@@H]1OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H44N4O7S/c1-3-28(4-2)45(41(48)50-26-34-32-21-13-11-19-30(32)31-20-12-14-22-33(31)34)23-36(47)52-39-37(43-44-42)40(53-29-17-9-6-10-18-29)51-35(24-46)38(39)49-25-27-15-7-5-8-16-27/h5-22,28,34-35,37-40,46H,3-4,23-26H2,1-2H3/t35-,37-,38+,39-,40-/m1/s1
InChIKeyGXECIOHQBJHYDY-HRSAFRLBSA-N
XLogP8.11
TPSA143.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.89
LogP ≤ 58.11
H-Bond Donors ≤ 51
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'}

Analyze [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
CID 101423298
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
CID 53466764
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
(2S,3R,4R,5R,6R)-3-azido-5-phenylmethoxy-2-phenylsulfanyl-6-(trimethylsilyloxymethyl)oxan-4-ol
CID 11236514
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
CID 11479866
(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
CID 91098001
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate (CID 102168077) is [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate is CCC(CC)N(CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](Sc2ccccc2)O[C@H](CO)[C@@H]1OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate?
The InChIKey is GXECIOHQBJHYDY-HRSAFRLBSA-N. The full InChI is InChI=1S/C41H44N4O7S/c1-3-28(4-2)45(41(48)50-26-34-32-21-13-11-19-30(32)31-20-12-14-22-33(31)34)23-36(47)52-39-37(43-44-42)40(53-29-17-9-6-10-18-29)51-35(24-46)38(39)49-25-27-15-7-5-8-16-27/h5-22,28,34-35,37-40,46H,3-4,23-26H2,1-2H3/t35-,37-,38+,39-,40-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate?
[(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate has a molecular weight of 736.89 g/mol, XLogP of 8.11, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate is sourced from PubChem (CID 102168077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).