(3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide

C57H77NO7S2Si2 — CID 132503909

IUPAC(3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC(c1cc(NC(=O)C[C@H](CS(=O)c2ccc(C)cc2)OC)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C57H77NO7S2Si2/c1-13-14-18-31-53(65-68(11,12)56(4,5)6)44(3)34-37-54(67(61,62)50-25-19-15-20-26-50)45-38-46(58-55(59)41-48(63-10)42-66(60)49-35-32-43(2)33-36-49)40-47(39-45)64-69(57(7,8)9,51-27-21-16-22-28-51)52-29-23-17-24-30-52/h15-17,19-30,32-36,38-40,48,53-54H,13-14,18,31,37,41-42H2,1-12H3,(H,58,59)/b44-34+/t48-,53?,54?,66?/m1/s1
InChIKeyZJOZCEZNTYHDNE-UZJSKBIOSA-N
MW1008.55 g/mol
LogP12.91
Rot. Bonds23

About (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide

(3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide (PubChem CID 132503909) has the molecular formula C57H77NO7S2Si2 and a molecular weight of 1008.55 g/mol. Its IUPAC name is (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide.

Molecular Properties

Compound Name(3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide
PubChem CID132503909
Molecular FormulaC57H77NO7S2Si2
Molecular Weight1008.55 g/mol
Exact Mass1007.47
IUPAC Name(3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC(c1cc(NC(=O)C[C@H](CS(=O)c2ccc(C)cc2)OC)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C57H77NO7S2Si2/c1-13-14-18-31-53(65-68(11,12)56(4,5)6)44(3)34-37-54(67(61,62)50-25-19-15-20-26-50)45-38-46(58-55(59)41-48(63-10)42-66(60)49-35-32-43(2)33-36-49)40-47(39-45)64-69(57(7,8)9,51-27-21-16-22-28-51)52-29-23-17-24-30-52/h15-17,19-30,32-36,38-40,48,53-54H,13-14,18,31,37,41-42H2,1-12H3,(H,58,59)/b44-34+/t48-,53?,54?,66?/m1/s1
InChIKeyZJOZCEZNTYHDNE-UZJSKBIOSA-N
XLogP12.91
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.55
LogP ≤ 512.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide
CID 102077055
tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide
CID 11814979
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 101461761
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate
CID 91533261
(2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]decan-3-one
CID 11135753
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one
CID 102330504
(2S)-2-[tert-butyl(diphenyl)silyl]oxyheptanal
CID 10937503
(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol
CID 11006823
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
(Z,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 100945072
tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxyundecan-3-yloxy]-diphenylsilane
CID 156806459

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide?
The IUPAC name of (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide (CID 132503909) is (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide.
What is the SMILES notation for (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide?
The canonical SMILES for (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide is CCCCCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC(c1cc(NC(=O)C[C@H](CS(=O)c2ccc(C)cc2)OC)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide?
The InChIKey is ZJOZCEZNTYHDNE-UZJSKBIOSA-N. The full InChI is InChI=1S/C57H77NO7S2Si2/c1-13-14-18-31-53(65-68(11,12)56(4,5)6)44(3)34-37-54(67(61,62)50-25-19-15-20-26-50)45-38-46(58-55(59)41-48(63-10)42-66(60)49-35-32-43(2)33-36-49)40-47(39-45)64-69(57(7,8)9,51-27-21-16-22-28-51)52-29-23-17-24-30-52/h15-17,19-30,32-36,38-40,48,53-54H,13-14,18,31,37,41-42H2,1-12H3,(H,58,59)/b44-34+/t48-,53?,54?,66?/m1/s1.
What are the key properties of (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide?
(3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide has a molecular weight of 1008.55 g/mol, XLogP of 12.91, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide is sourced from PubChem (CID 132503909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).