5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine

C47H52FN3O8S — CID 11115529

IUPAC5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
SMILESNCCCCCOC[C@H]1O[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(F)nc1
InChIInChI=1S/C47H52FN3O8S/c48-43-24-23-37(29-50-43)33-56-44-42(34-54-27-14-4-13-26-49)59-47(46(58-32-36-17-7-2-8-18-36)45(44)57-31-35-15-5-1-6-16-35)55-28-25-38-30-51(41-22-12-11-21-40(38)41)60(52,53)39-19-9-3-10-20-39/h1-3,5-12,15-24,29-30,42,44-47H,4,13-14,25-28,31-34,49H2/t42-,44-,45+,46-,47-/m1/s1
InChIKeyOKOAYCFSXZWOPZ-WKKVOTSVSA-N
MW838.01 g/mol
LogP7.60
Rot. Bonds22

About 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine

5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine (PubChem CID 11115529) has the molecular formula C47H52FN3O8S and a molecular weight of 838.01 g/mol. Its IUPAC name is 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine.

Molecular Properties

Compound Name5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
PubChem CID11115529
Molecular FormulaC47H52FN3O8S
Molecular Weight838.01 g/mol
Exact Mass837.35
IUPAC Name5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
SMILESNCCCCCOC[C@H]1O[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(F)nc1
InChIInChI=1S/C47H52FN3O8S/c48-43-24-23-37(29-50-43)33-56-44-42(34-54-27-14-4-13-26-49)59-47(46(58-32-36-17-7-2-8-18-36)45(44)57-31-35-15-5-1-6-16-35)55-28-25-38-30-51(41-22-12-11-21-40(38)41)60(52,53)39-19-9-3-10-20-39/h1-3,5-12,15-24,29-30,42,44-47H,4,13-14,25-28,31-34,49H2/t42-,44-,45+,46-,47-/m1/s1
InChIKeyOKOAYCFSXZWOPZ-WKKVOTSVSA-N
XLogP7.60
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.01
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine with MolForge

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Related Compounds

5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 10941827
(2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10818871
3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole
CID 10819261
[(2S,3S,4R,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,4-bis(phenylmethoxy)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol
CID 10629152
2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione
CID 70224009
[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 70223996
3-[2-[(2R,3R,5S,6R)-6-(5-azidopentoxymethyl)-3-[[1-[(4-methoxyphenyl)-diphenylmethyl]imidazol-4-yl]methoxy]-5-phenylmethoxyoxan-2-yl]oxyethyl]-1-(benzenesulfonyl)indole
CID 10510203
[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate
CID 67746700
(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 166517588
5-[[(2R,3R,4S,5R,6R)-6-[2-(1H-indol-3-yl)ethoxy]-3-[[1-[(4-methoxyphenyl)-diphenylmethyl]imidazol-4-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 10953098
3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole
CID 54059930
(3S,4R,5R)-2-(2-phenylethoxy)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102030658

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine?
The IUPAC name of 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine (CID 11115529) is 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine.
What is the SMILES notation for 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine?
The canonical SMILES for 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine is NCCCCCOC[C@H]1O[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(F)nc1.
What is the InChIKey of 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine?
The InChIKey is OKOAYCFSXZWOPZ-WKKVOTSVSA-N. The full InChI is InChI=1S/C47H52FN3O8S/c48-43-24-23-37(29-50-43)33-56-44-42(34-54-27-14-4-13-26-49)59-47(46(58-32-36-17-7-2-8-18-36)45(44)57-31-35-15-5-1-6-16-35)55-28-25-38-30-51(41-22-12-11-21-40(38)41)60(52,53)39-19-9-3-10-20-39/h1-3,5-12,15-24,29-30,42,44-47H,4,13-14,25-28,31-34,49H2/t42-,44-,45+,46-,47-/m1/s1.
What are the key properties of 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine?
5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine has a molecular weight of 838.01 g/mol, XLogP of 7.60, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine is sourced from PubChem (CID 11115529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).