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

C37H52N2O9 — CID 70624030

IUPAC[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
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
InChIInChI=1S/C37H52N2O9/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
InChIKeyKDLRCYSBLYEJOV-UHFFFAOYSA-N
MW668.83 g/mol
LogP6.28
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

[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 70624030) has the molecular formula C37H52N2O9 and a molecular weight of 668.83 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.

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
PubChem CID70624030
Molecular FormulaC37H52N2O9
Molecular Weight668.83 g/mol
Exact Mass668.37
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
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
InChIInChI=1S/C37H52N2O9/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
InChIKeyKDLRCYSBLYEJOV-UHFFFAOYSA-N
XLogP6.28
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrochloride
CID 70624029
[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
[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 159689189
[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
[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
[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 91466228
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946042
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
[4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide
CID 70582850

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?
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 (CID 70624030) is [4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.
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?
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 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.
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?
The InChIKey is KDLRCYSBLYEJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O9/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.
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?
[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 668.83 g/mol, XLogP of 6.28, 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 is sourced from PubChem (CID 70624030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).