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

C58H60N6O8S — CID 10510203

IUPAC3-[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
SMILESCOc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(CO[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCCCCCN=[N+]=[N-])O[C@H]3OCCc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c2)cc1
InChIInChI=1S/C58H60N6O8S/c1-67-50-31-29-48(30-32-50)58(46-21-9-3-10-22-46,47-23-11-4-12-24-47)63-39-49(60-43-63)41-71-55-37-54(70-40-44-19-7-2-8-20-44)56(42-68-35-18-6-17-34-61-62-59)72-57(55)69-36-33-45-38-64(53-28-16-15-27-52(45)53)73(65,66)51-25-13-5-14-26-51/h2-5,7-16,19-32,38-39,43,54-57H,6,17-18,33-37,40-42H2,1H3/t54-,55+,56+,57+/m0/s1
InChIKeyHGFSJZASRDLKGC-CKGRCOJRSA-N
MW1001.22 g/mol
LogP11.27
Rot. Bonds25

About 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

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 (PubChem CID 10510203) has the molecular formula C58H60N6O8S and a molecular weight of 1001.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID10510203
Molecular FormulaC58H60N6O8S
Molecular Weight1001.22 g/mol
Exact Mass1000.42
IUPAC Name3-[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
SMILESCOc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(CO[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCCCCCN=[N+]=[N-])O[C@H]3OCCc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c2)cc1
InChIInChI=1S/C58H60N6O8S/c1-67-50-31-29-48(30-32-50)58(46-21-9-3-10-22-46,47-23-11-4-12-24-47)63-39-49(60-43-63)41-71-55-37-54(70-40-44-19-7-2-8-20-44)56(42-68-35-18-6-17-34-61-62-59)72-57(55)69-36-33-45-38-64(53-28-16-15-27-52(45)53)73(65,66)51-25-13-5-14-26-51/h2-5,7-16,19-32,38-39,43,54-57H,6,17-18,33-37,40-42H2,1H3/t54-,55+,56+,57+/m0/s1
InChIKeyHGFSJZASRDLKGC-CKGRCOJRSA-N
XLogP11.27
TPSA161.03 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.22
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 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 with MolForge

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Related Compounds

(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
[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 70223996
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
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
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
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
[(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
[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate
CID 67746700
3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole
CID 54059930
3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine
CID 11082409
1-(4-methoxyphenyl)sulfonyl-3-[(E)-12-phenylmethoxydodec-1-enyl]indole
CID 67062393

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(CO[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCCCCCN=[N+]=[N-])O[C@H]3OCCc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is HGFSJZASRDLKGC-CKGRCOJRSA-N. The full InChI is InChI=1S/C58H60N6O8S/c1-67-50-31-29-48(30-32-50)58(46-21-9-3-10-22-46,47-23-11-4-12-24-47)63-39-49(60-43-63)41-71-55-37-54(70-40-44-19-7-2-8-20-44)56(42-68-35-18-6-17-34-61-62-59)72-57(55)69-36-33-45-38-64(53-28-16-15-27-52(45)53)73(65,66)51-25-13-5-14-26-51/h2-5,7-16,19-32,38-39,43,54-57H,6,17-18,33-37,40-42H2,1H3/t54-,55+,56+,57+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1001.22 g/mol, XLogP of 11.27, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10510203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).