9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate

C59H82N2O11Si2 — CID 11707906

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate
SMILESC=CCOC[C@H]1c2c(c(OC)c(C)c(OC)c2OCC=C)C[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)[C@H](Cc1cc(O[Si](C)(C)C(C)(C)C)c(OC)c(C)c1OC)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C59H82N2O11Si2/c1-19-29-68-36-48-50-45(52(65-12)38(4)54(67-14)55(50)69-30-20-2)33-40(34-71-73(15,16)58(5,6)7)61(48)56(62)47(31-39-32-49(72-74(17,18)59(8,9)10)53(66-13)37(3)51(39)64-11)60-57(63)70-35-46-43-27-23-21-25-41(43)42-26-22-24-28-44(42)46/h19-28,32,40,46-48H,1-2,29-31,33-36H2,3-18H3,(H,60,63)/t40-,47-,48-/m0/s1
InChIKeyYAVBQDZDUFTVND-KVJDYCTKSA-N
MW1051.48 g/mol
LogP12.46
Rot. Bonds22

About 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 11707906) has the molecular formula C59H82N2O11Si2 and a molecular weight of 1051.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID11707906
Molecular FormulaC59H82N2O11Si2
Molecular Weight1051.48 g/mol
Exact Mass1050.55
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate
SMILESC=CCOC[C@H]1c2c(c(OC)c(C)c(OC)c2OCC=C)C[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)[C@H](Cc1cc(O[Si](C)(C)C(C)(C)C)c(OC)c(C)c1OC)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C59H82N2O11Si2/c1-19-29-68-36-48-50-45(52(65-12)38(4)54(67-14)55(50)69-30-20-2)33-40(34-71-73(15,16)58(5,6)7)61(48)56(62)47(31-39-32-49(72-74(17,18)59(8,9)10)53(66-13)37(3)51(39)64-11)60-57(63)70-35-46-43-27-23-21-25-41(43)42-26-22-24-28-44(42)46/h19-28,32,40,46-48H,1-2,29-31,33-36H2,3-18H3,(H,60,63)/t40-,47-,48-/m0/s1
InChIKeyYAVBQDZDUFTVND-KVJDYCTKSA-N
XLogP12.46
TPSA132.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.48
LogP ≤ 512.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate
CID 58878273
dimethyl-di(propan-2-yl)silane;9H-fluoren-9-ylmethyl N-[(1S,2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(1S,2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-isocyano-1-[(2S)-2-[4-[methyl-di(propan-2-yl)silyl]oxybutyl]morpholin-4-yl]propan-2-yl]carbamate
CID 158191105
(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
CID 102313420
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 16743318
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
CID 170882317
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
CID 11397585
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 59669456
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 10937576

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate (CID 11707906) is 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate is C=CCOC[C@H]1c2c(c(OC)c(C)c(OC)c2OCC=C)C[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)[C@H](Cc1cc(O[Si](C)(C)C(C)(C)C)c(OC)c(C)c1OC)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is YAVBQDZDUFTVND-KVJDYCTKSA-N. The full InChI is InChI=1S/C59H82N2O11Si2/c1-19-29-68-36-48-50-45(52(65-12)38(4)54(67-14)55(50)69-30-20-2)33-40(34-71-73(15,16)58(5,6)7)61(48)56(62)47(31-39-32-49(72-74(17,18)59(8,9)10)53(66-13)37(3)51(39)64-11)60-57(63)70-35-46-43-27-23-21-25-41(43)42-26-22-24-28-44(42)46/h19-28,32,40,46-48H,1-2,29-31,33-36H2,3-18H3,(H,60,63)/t40-,47-,48-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 1051.48 g/mol, XLogP of 12.46, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11707906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).