[(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate

C44H61NO4Si — CID 102375028

IUPAC[(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate
SMILESC=C[C@@H](C)CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)C[C@H](C)C=C
InChIInChI=1S/C44H61NO4Si/c1-10-34(3)29-30-38(24-21-31-48-50(44(6,7)8,39-25-17-13-18-26-39)40-27-19-14-20-28-40)49-43(47)41(33-37-22-15-12-16-23-37)45(9)42(46)36(5)32-35(4)11-2/h10-20,22-23,25-28,34-36,38,41H,1-2,21,24,29-33H2,3-9H3/t34-,35-,36-,38+,41+/m1/s1
InChIKeyQGNDEMDVVYLHDT-MISXLJOQSA-N
MW696.06 g/mol
LogP8.78
Rot. Bonds20

About [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate

[(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate (PubChem CID 102375028) has the molecular formula C44H61NO4Si and a molecular weight of 696.06 g/mol. Its IUPAC name is [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate
PubChem CID102375028
Molecular FormulaC44H61NO4Si
Molecular Weight696.06 g/mol
Exact Mass695.44
IUPAC Name[(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate
SMILESC=C[C@@H](C)CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)C[C@H](C)C=C
InChIInChI=1S/C44H61NO4Si/c1-10-34(3)29-30-38(24-21-31-48-50(44(6,7)8,39-25-17-13-18-26-39)40-27-19-14-20-28-40)49-43(47)41(33-37-22-15-12-16-23-37)45(9)42(46)36(5)32-35(4)11-2/h10-20,22-23,25-28,34-36,38,41H,1-2,21,24,29-33H2,3-9H3/t34-,35-,36-,38+,41+/m1/s1
InChIKeyQGNDEMDVVYLHDT-MISXLJOQSA-N
XLogP8.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.06
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 11342782
prop-2-enyl 2-acetyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate
CID 58842048
benzyl 5-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 123263699
5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentanal
CID 72966538
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-ol
CID 11546522
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane
CID 160977016
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
(2S,4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptane-1,4-diol
CID 102323148
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene
CID 160977015
[(3S,6S,7R,13S,14S,15R)-18-[tert-butyl(diphenyl)silyl]oxy-14-(methoxymethoxy)-3,7,13,15-tetramethyl-10-oxooctadec-1-en-6-yl] 4-nitrobenzoate
CID 134878906
12-[tert-butyl(diphenyl)silyl]oxydodec-1-en-6-ol
CID 168962199
[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4,4-difluorohex-5-en-3-yl] carbamate
CID 172719132

Frequently Asked Questions

What is the IUPAC name of [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate (CID 102375028) is [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate is C=C[C@@H](C)CC[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)C[C@H](C)C=C.
What is the InChIKey of [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is QGNDEMDVVYLHDT-MISXLJOQSA-N. The full InChI is InChI=1S/C44H61NO4Si/c1-10-34(3)29-30-38(24-21-31-48-50(44(6,7)8,39-25-17-13-18-26-39)40-27-19-14-20-28-40)49-43(47)41(33-37-22-15-12-16-23-37)45(9)42(46)36(5)32-35(4)11-2/h10-20,22-23,25-28,34-36,38,41H,1-2,21,24,29-33H2,3-9H3/t34-,35-,36-,38+,41+/m1/s1.
What are the key properties of [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate?
[(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 696.06 g/mol, XLogP of 8.78, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S)-1-[tert-butyl(diphenyl)silyl]oxy-7-methylnon-8-en-4-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 102375028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).