[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane

C45H78N2O7 — CID 163611538

IUPAC[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
SMILESC.CCCCCCCCc1ccc(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)cc1.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.[H][2H]
InChIInChI=1S/C25H39NO5.C19H33NO2.CH4.H2/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29;1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;;/h12-15H,5-11,16-19H2,1-4H3,(H,26,27);9-12,21-22H,2-8,13-16,20H2,1H3;1H4;1H/i;;;1+1
InChIKeyHGITTXQTNPIAMV-SGNQUONSSA-N
MW760.13 g/mol
LogP8.61
Rot. Bonds27

About [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane

[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane (PubChem CID 163611538) has the molecular formula C45H78N2O7 and a molecular weight of 760.13 g/mol. Its IUPAC name is [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane.

Molecular Properties

Compound Name[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
PubChem CID163611538
Molecular FormulaC45H78N2O7
Molecular Weight760.13 g/mol
Exact Mass759.59
IUPAC Name[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
SMILESC.CCCCCCCCc1ccc(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)cc1.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.[H][2H]
InChIInChI=1S/C25H39NO5.C19H33NO2.CH4.H2/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29;1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;;/h12-15H,5-11,16-19H2,1-4H3,(H,26,27);9-12,21-22H,2-8,13-16,20H2,1H3;1H4;1H/i;;;1+1
InChIKeyHGITTXQTNPIAMV-SGNQUONSSA-N
XLogP8.61
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.13
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
CID 160568930
[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine
CID 165099621
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate
CID 10786582
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane?
The IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane (CID 163611538) is [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane.
What is the SMILES notation for [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane?
The canonical SMILES for [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane is C.CCCCCCCCc1ccc(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)cc1.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.[H][2H].
What is the InChIKey of [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane?
The InChIKey is HGITTXQTNPIAMV-SGNQUONSSA-N. The full InChI is InChI=1S/C25H39NO5.C19H33NO2.CH4.H2/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29;1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;;/h12-15H,5-11,16-19H2,1-4H3,(H,26,27);9-12,21-22H,2-8,13-16,20H2,1H3;1H4;1H/i;;;1+1.
What are the key properties of [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane?
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane has a molecular weight of 760.13 g/mol, XLogP of 8.61, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane is sourced from PubChem (CID 163611538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).