[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate

C55H94N2O5Si — CID 59055102

IUPAC[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CNC(=O)C[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H94N2O5Si/c1-7-10-13-16-18-20-21-23-24-27-36-43-52(58)57-48(47-61-63(55(4,5)6,50-39-32-29-33-40-50)51-41-34-30-35-42-51)46-56-53(59)45-49(38-31-26-15-12-9-3)62-54(60)44-37-28-25-22-19-17-14-11-8-2/h29-30,32-35,39-42,48-49H,7-28,31,36-38,43-47H2,1-6H3,(H,56,59)(H,57,58)/t48-,49-/m1/s1
InChIKeyYHHZBOHVCCPXAU-YYACYCFASA-N
MW891.45 g/mol
LogP13.45
Rot. Bonds39

About [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate

[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate (PubChem CID 59055102) has the molecular formula C55H94N2O5Si and a molecular weight of 891.45 g/mol. Its IUPAC name is [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate
PubChem CID59055102
Molecular FormulaC55H94N2O5Si
Molecular Weight891.45 g/mol
Exact Mass890.69
IUPAC Name[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CNC(=O)C[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H94N2O5Si/c1-7-10-13-16-18-20-21-23-24-27-36-43-52(58)57-48(47-61-63(55(4,5)6,50-39-32-29-33-40-50)51-41-34-30-35-42-51)46-56-53(59)45-49(38-31-26-15-12-9-3)62-54(60)44-37-28-25-22-19-17-14-11-8-2/h29-30,32-35,39-42,48-49H,7-28,31,36-38,43-47H2,1-6H3,(H,56,59)(H,57,58)/t48-,49-/m1/s1
InChIKeyYHHZBOHVCCPXAU-YYACYCFASA-N
XLogP13.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.45
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(3R,6S,9S,13S)-9-benzhydryl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11526974
(3R,6S,9S,13S)-9-benzhydryl-3-[(2R)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578326
(3R,6S,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578327
(3R,6R,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578331
(3R,6R,9S,13S)-9-benzhydryl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578332
(3R,6R,9S,13S)-9-benzhydryl-3-[(2R)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578333
(3R,6R,9S,13S)-9-benzhydryl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578334
(3S,9E,14S,15S)-14-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-7-methyl-11-methylidene-15-[(2R)-octan-2-yl]-3-propan-2-yl-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone
CID 137634492

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate?
The IUPAC name of [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate (CID 59055102) is [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate is CCCCCCCCCCCCCC(=O)N[C@H](CNC(=O)C[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate?
The InChIKey is YHHZBOHVCCPXAU-YYACYCFASA-N. The full InChI is InChI=1S/C55H94N2O5Si/c1-7-10-13-16-18-20-21-23-24-27-36-43-52(58)57-48(47-61-63(55(4,5)6,50-39-32-29-33-40-50)51-41-34-30-35-42-51)46-56-53(59)45-49(38-31-26-15-12-9-3)62-54(60)44-37-28-25-22-19-17-14-11-8-2/h29-30,32-35,39-42,48-49H,7-28,31,36-38,43-47H2,1-6H3,(H,56,59)(H,57,58)/t48-,49-/m1/s1.
What are the key properties of [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate?
[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate has a molecular weight of 891.45 g/mol, XLogP of 13.45, 39 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]-1-oxodecan-3-yl] dodecanoate is sourced from PubChem (CID 59055102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).