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

C57H100N2O5Si — CID 59055123

IUPAC[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CN(CC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COC
InChIInChI=1S/C57H100N2O5Si/c1-8-11-14-17-19-21-22-24-25-28-37-44-55(60)58-51(49-63-65(57(4,5)6,53-40-33-30-34-41-53)54-42-35-31-36-43-54)48-59(50-62-7)47-46-52(39-32-27-16-13-10-3)64-56(61)45-38-29-26-23-20-18-15-12-9-2/h30-31,33-36,40-43,51-52H,8-29,32,37-39,44-50H2,1-7H3,(H,58,60)/t51-,52-/m1/s1
InChIKeySPYGZCDJZSLGTC-YWSWRHJRSA-N
MW921.52 g/mol
LogP14.24
Rot. Bonds42

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

[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate (PubChem CID 59055123) has the molecular formula C57H100N2O5Si and a molecular weight of 921.52 g/mol. Its IUPAC name is [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate
PubChem CID59055123
Molecular FormulaC57H100N2O5Si
Molecular Weight921.52 g/mol
Exact Mass920.74
IUPAC Name[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CN(CC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COC
InChIInChI=1S/C57H100N2O5Si/c1-8-11-14-17-19-21-22-24-25-28-37-44-55(60)58-51(49-63-65(57(4,5)6,53-40-33-30-34-41-53)54-42-35-31-36-43-54)48-59(50-62-7)47-46-52(39-32-27-16-13-10-3)64-56(61)45-38-29-26-23-20-18-15-12-9-2/h30-31,33-36,40-43,51-52H,8-29,32,37-39,44-50H2,1-7H3,(H,58,60)/t51-,52-/m1/s1
InChIKeySPYGZCDJZSLGTC-YWSWRHJRSA-N
XLogP14.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.52
LogP ≤ 514.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Unnarmicin A
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CID 44578331
(3R,6S,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
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(3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578280
(3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578325
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CID 162963692
(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate?
The IUPAC name of [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate (CID 59055123) is [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate is CCCCCCCCCCCCCC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CN(CC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COC.
What is the InChIKey of [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate?
The InChIKey is SPYGZCDJZSLGTC-YWSWRHJRSA-N. The full InChI is InChI=1S/C57H100N2O5Si/c1-8-11-14-17-19-21-22-24-25-28-37-44-55(60)58-51(49-63-65(57(4,5)6,53-40-33-30-34-41-53)54-42-35-31-36-43-54)48-59(50-62-7)47-46-52(39-32-27-16-13-10-3)64-56(61)45-38-29-26-23-20-18-15-12-9-2/h30-31,33-36,40-43,51-52H,8-29,32,37-39,44-50H2,1-7H3,(H,58,60)/t51-,52-/m1/s1.
What are the key properties of [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate?
[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate has a molecular weight of 921.52 g/mol, XLogP of 14.24, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-(methoxymethyl)amino]decan-3-yl] dodecanoate is sourced from PubChem (CID 59055123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).