[5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate

C45H68N2O9 — CID 152612648

IUPAC[5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NC(C(=O)C(NC(C)(C)C)c1ccc(OC(=O)C(C)(C)C)c(COC(=O)C(C)(C)C)c1)c1ccc(OC(=O)C(C)(C)C)c(COC(=O)C(C)(C)C)c1
InChIInChI=1S/C45H68N2O9/c1-40(2,3)36(49)53-25-29-23-27(19-21-31(29)55-38(51)42(7,8)9)33(46-44(13,14)15)35(48)34(47-45(16,17)18)28-20-22-32(56-39(52)43(10,11)12)30(24-28)26-54-37(50)41(4,5)6/h19-24,33-34,46-47H,25-26H2,1-18H3
InChIKeyYZVUSXWBAYOTBX-UHFFFAOYSA-N
MW781.04 g/mol
LogP8.90
Rot. Bonds12

About [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate

[5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 152612648) has the molecular formula C45H68N2O9 and a molecular weight of 781.04 g/mol. Its IUPAC name is [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID152612648
Molecular FormulaC45H68N2O9
Molecular Weight781.04 g/mol
Exact Mass780.49
IUPAC Name[5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NC(C(=O)C(NC(C)(C)C)c1ccc(OC(=O)C(C)(C)C)c(COC(=O)C(C)(C)C)c1)c1ccc(OC(=O)C(C)(C)C)c(COC(=O)C(C)(C)C)c1
InChIInChI=1S/C45H68N2O9/c1-40(2,3)36(49)53-25-29-23-27(19-21-31(29)55-38(51)42(7,8)9)33(46-44(13,14)15)35(48)34(47-45(16,17)18)28-20-22-32(56-39(52)43(10,11)12)30(24-28)26-54-37(50)41(4,5)6/h19-24,33-34,46-47H,25-26H2,1-18H3
InChIKeyYZVUSXWBAYOTBX-UHFFFAOYSA-N
XLogP8.90
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.04
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate (CID 152612648) is [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)NC(C(=O)C(NC(C)(C)C)c1ccc(OC(=O)C(C)(C)C)c(COC(=O)C(C)(C)C)c1)c1ccc(OC(=O)C(C)(C)C)c(COC(=O)C(C)(C)C)c1.
What is the InChIKey of [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is YZVUSXWBAYOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N2O9/c1-40(2,3)36(49)53-25-29-23-27(19-21-31(29)55-38(51)42(7,8)9)33(46-44(13,14)15)35(48)34(47-45(16,17)18)28-20-22-32(56-39(52)43(10,11)12)30(24-28)26-54-37(50)41(4,5)6/h19-24,33-34,46-47H,25-26H2,1-18H3.
What are the key properties of [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate?
[5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 781.04 g/mol, XLogP of 8.90, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,3-bis(tert-butylamino)-3-[4-(2,2-dimethylpropanoyloxy)-3-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 152612648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).