[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate

C57H113N3O6 — CID 123156732

IUPAC[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(COC(=O)NC(C)(C)CC(C)(C)OC(C)(CC)CCOC(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113N3O6/c1-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-58-52(62)50(59-51(61)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-2)48-64-53(63)60-55(7,8)49-56(9,10)66-57(11,14-3)45-47-65-54(4,5)6/h50H,12-49H2,1-11H3,(H,58,62)(H,59,61)(H,60,63)
InChIKeyKHMIOBWPZUMCNL-UHFFFAOYSA-N
MW936.55 g/mol
LogP16.17
Rot. Bonds46

About [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate

[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate (PubChem CID 123156732) has the molecular formula C57H113N3O6 and a molecular weight of 936.55 g/mol. Its IUPAC name is [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate
PubChem CID123156732
Molecular FormulaC57H113N3O6
Molecular Weight936.55 g/mol
Exact Mass935.86
IUPAC Name[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(COC(=O)NC(C)(C)CC(C)(C)OC(C)(CC)CCOC(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113N3O6/c1-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-58-52(62)50(59-51(61)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-2)48-64-53(63)60-55(7,8)49-56(9,10)66-57(11,14-3)45-47-65-54(4,5)6/h50H,12-49H2,1-11H3,(H,58,62)(H,59,61)(H,60,63)
InChIKeyKHMIOBWPZUMCNL-UHFFFAOYSA-N
XLogP16.17
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.55
LogP ≤ 516.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate
CID 167356611
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate
CID 139808991

Frequently Asked Questions

What is the IUPAC name of [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate?
The IUPAC name of [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate (CID 123156732) is [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate.
What is the SMILES notation for [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate?
The canonical SMILES for [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C(COC(=O)NC(C)(C)CC(C)(C)OC(C)(CC)CCOC(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate?
The InChIKey is KHMIOBWPZUMCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H113N3O6/c1-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-58-52(62)50(59-51(61)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-2)48-64-53(63)60-55(7,8)49-56(9,10)66-57(11,14-3)45-47-65-54(4,5)6/h50H,12-49H2,1-11H3,(H,58,62)(H,59,61)(H,60,63).
What are the key properties of [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate?
[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate has a molecular weight of 936.55 g/mol, XLogP of 16.17, 46 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] N-[2,4-dimethyl-4-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxypentan-2-yl]carbamate is sourced from PubChem (CID 123156732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).