N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide

C50H74N2O8SSi — CID 177401441

IUPACN-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide
SMILESC=CCCN(CC[C@H]1C(O[Si](C)(C)C(C)(C)C)C[C@]2(CCCCCCCCOCc3ccc(OC)cc3)C[C@@H]1C(=O)N(OCc1ccc(OC)cc1)C2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C50H74N2O8SSi/c1-9-10-32-51(61(54,55)44-20-16-15-17-21-44)33-30-45-46-35-50(36-47(45)60-62(7,8)49(2,3)4,39-52(48(46)53)59-38-41-24-28-43(57-6)29-25-41)31-18-13-11-12-14-19-34-58-37-40-22-26-42(56-5)27-23-40/h9,15-17,20-29,45-47H,1,10-14,18-19,30-39H2,2-8H3/t45-,46+,47?,50+/m1/s1
InChIKeyWOJMFHJHPDDUBY-FVJDGTQFSA-N
MW891.30 g/mol
LogP10.99
Rot. Bonds26

About N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide

N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide (PubChem CID 177401441) has the molecular formula C50H74N2O8SSi and a molecular weight of 891.30 g/mol. Its IUPAC name is N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide
PubChem CID177401441
Molecular FormulaC50H74N2O8SSi
Molecular Weight891.30 g/mol
Exact Mass890.49
IUPAC NameN-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide
SMILESC=CCCN(CC[C@H]1C(O[Si](C)(C)C(C)(C)C)C[C@]2(CCCCCCCCOCc3ccc(OC)cc3)C[C@@H]1C(=O)N(OCc1ccc(OC)cc1)C2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C50H74N2O8SSi/c1-9-10-32-51(61(54,55)44-20-16-15-17-21-44)33-30-45-46-35-50(36-47(45)60-62(7,8)49(2,3)4,39-52(48(46)53)59-38-41-24-28-43(57-6)29-25-41)31-18-13-11-12-14-19-34-58-37-40-22-26-42(56-5)27-23-40/h9,15-17,20-29,45-47H,1,10-14,18-19,30-39H2,2-8H3/t45-,46+,47?,50+/m1/s1
InChIKeyWOJMFHJHPDDUBY-FVJDGTQFSA-N
XLogP10.99
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.30
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide with MolForge

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Related Compounds

(1R,2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclobutan-1-ol
CID 25257173
[(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate
CID 11614428
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
CID 101429250
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
CID 101211129
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate
CID 11828693
(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
CID 134998605
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
(E)-4-[(1R,2R,3aS,6aS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[5-[(4-methoxyphenyl)methoxy]pentyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-1-(3-methylphenyl)but-3-en-2-one
CID 11992053
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methyl]-6-prop-2-enylpiperidin-2-one
CID 11234665
(1S,8R,9R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-one
CID 11114968
(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol
CID 25227644

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide (CID 177401441) is N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide is C=CCCN(CC[C@H]1C(O[Si](C)(C)C(C)(C)C)C[C@]2(CCCCCCCCOCc3ccc(OC)cc3)C[C@@H]1C(=O)N(OCc1ccc(OC)cc1)C2)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide?
The InChIKey is WOJMFHJHPDDUBY-FVJDGTQFSA-N. The full InChI is InChI=1S/C50H74N2O8SSi/c1-9-10-32-51(61(54,55)44-20-16-15-17-21-44)33-30-45-46-35-50(36-47(45)60-62(7,8)49(2,3)4,39-52(48(46)53)59-38-41-24-28-43(57-6)29-25-41)31-18-13-11-12-14-19-34-58-37-40-22-26-42(56-5)27-23-40/h9,15-17,20-29,45-47H,1,10-14,18-19,30-39H2,2-8H3/t45-,46+,47?,50+/m1/s1.
What are the key properties of N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide?
N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide has a molecular weight of 891.30 g/mol, XLogP of 10.99, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 177401441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).