[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride

C37H53ClN2O9 — CID 70624029

IUPAC[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride
SMILESCNC(C(=O)C(NC)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl
InChIInChI=1S/C37H52N2O9.ClH/c1-34(2,3)30(41)45-23-17-15-21(19-25(23)47-32(43)36(7,8)9)27(38-13)29(40)28(39-14)22-16-18-24(46-31(42)35(4,5)6)26(20-22)48-33(44)37(10,11)12;/h15-20,27-28,38-39H,1-14H3;1H
InChIKeyQJEMNNUIUGSVIW-UHFFFAOYSA-N
MW705.29 g/mol
LogP6.70
Rot. Bonds10

About [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride

[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride (PubChem CID 70624029) has the molecular formula C37H53ClN2O9 and a molecular weight of 705.29 g/mol. Its IUPAC name is [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Name[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride
PubChem CID70624029
Molecular FormulaC37H53ClN2O9
Molecular Weight705.29 g/mol
Exact Mass704.34
IUPAC Name[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride
SMILESCNC(C(=O)C(NC)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl
InChIInChI=1S/C37H52N2O9.ClH/c1-34(2,3)30(41)45-23-17-15-21(19-25(23)47-32(43)36(7,8)9)27(38-13)29(40)28(39-14)22-16-18-24(46-31(42)35(4,5)6)26(20-22)48-33(44)37(10,11)12;/h15-20,27-28,38-39H,1-14H3;1H
InChIKeyQJEMNNUIUGSVIW-UHFFFAOYSA-N
XLogP6.70
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.29
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70624030
[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
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate
CID 70463268
[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[(2-phenoxyacetyl)amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrochloride
CID 70514327
[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 159689189
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946042
[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70552556
[4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid
CID 88753449
N-benzyl-1-phenylmethanamine;[2-(2,2-dimethylpentanoyloxy)-4-(1-hydroxyethyl)phenyl] 2,2-dimethylpentanoate;hydrochloride
CID 70551923
[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 91466228
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66946732

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride (CID 70624029) is [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride is CNC(C(=O)C(NC)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl.
What is the InChIKey of [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride?
The InChIKey is QJEMNNUIUGSVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O9.ClH/c1-34(2,3)30(41)45-23-17-15-21(19-25(23)47-32(43)36(7,8)9)27(38-13)29(40)28(39-14)22-16-18-24(46-31(42)35(4,5)6)26(20-22)48-33(44)37(10,11)12;/h15-20,27-28,38-39H,1-14H3;1H.
What are the key properties of [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride?
[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 705.29 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 70624029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).