[3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid

C36H43NO13S — CID 70500578

IUPAC[3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cc(C(CO)NC3CCC3)c2)cc1.O=S(=O)(O)O
InChIInChI=1S/C36H41NO9.H2O4S/c1-35(2,3)33(41)45-26-14-10-22(11-15-26)31(39)43-28-18-24(30(21-38)37-25-8-7-9-25)19-29(20-28)44-32(40)23-12-16-27(17-13-23)46-34(42)36(4,5)6;1-5(2,3)4/h10-20,25,30,37-38H,7-9,21H2,1-6H3;(H2,1,2,3,4)
InChIKeyQEOBYEJUPIEPNW-UHFFFAOYSA-N
MW729.80 g/mol
LogP5.55
Rot. Bonds10

About [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid

[3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid (PubChem CID 70500578) has the molecular formula C36H43NO13S and a molecular weight of 729.80 g/mol. Its IUPAC name is [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid.

Molecular Properties

Compound Name[3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid
PubChem CID70500578
Molecular FormulaC36H43NO13S
Molecular Weight729.80 g/mol
Exact Mass729.25
IUPAC Name[3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cc(C(CO)NC3CCC3)c2)cc1.O=S(=O)(O)O
InChIInChI=1S/C36H41NO9.H2O4S/c1-35(2,3)33(41)45-26-14-10-22(11-15-26)31(39)43-28-18-24(30(21-38)37-25-8-7-9-25)19-29(20-28)44-32(40)23-12-16-27(17-13-23)46-34(42)36(4,5)6;1-5(2,3)4/h10-20,25,30,37-38H,7-9,21H2,1-6H3;(H2,1,2,3,4)
InChIKeyQEOBYEJUPIEPNW-UHFFFAOYSA-N
XLogP5.55
TPSA212.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.80
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid?
The IUPAC name of [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid (CID 70500578) is [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid.
What is the SMILES notation for [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid?
The canonical SMILES for [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid is CC(C)(C)C(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cc(C(CO)NC3CCC3)c2)cc1.O=S(=O)(O)O.
What is the InChIKey of [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid?
The InChIKey is QEOBYEJUPIEPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO9.H2O4S/c1-35(2,3)33(41)45-26-14-10-22(11-15-26)31(39)43-28-18-24(30(21-38)37-25-8-7-9-25)19-29(20-28)44-32(40)23-12-16-27(17-13-23)46-34(42)36(4,5)6;1-5(2,3)4/h10-20,25,30,37-38H,7-9,21H2,1-6H3;(H2,1,2,3,4).
What are the key properties of [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid?
[3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid has a molecular weight of 729.80 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid is sourced from PubChem (CID 70500578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).