[3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate

C30H40ClN3O5S — CID 59158039

IUPAC[3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate
SMILESCC(=O)OCC(C)(C)CN(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1ccc(Cl)cc1
InChIInChI=1S/C30H40ClN3O5S/c1-21(35)39-20-30(2,3)19-34(26(37)15-17-32-16-14-22-8-11-24(31)12-9-22)18-6-4-5-7-23-10-13-25(36)27-28(23)40-29(38)33-27/h8-13,32,36H,4-7,14-20H2,1-3H3,(H,33,38)
InChIKeyBDLBZZCBLJJYSX-UHFFFAOYSA-N
MW590.19 g/mol
LogP5.30
Rot. Bonds16

About [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate

[3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate (PubChem CID 59158039) has the molecular formula C30H40ClN3O5S and a molecular weight of 590.19 g/mol. Its IUPAC name is [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate
PubChem CID59158039
Molecular FormulaC30H40ClN3O5S
Molecular Weight590.19 g/mol
Exact Mass589.24
IUPAC Name[3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate
SMILESCC(=O)OCC(C)(C)CN(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1ccc(Cl)cc1
InChIInChI=1S/C30H40ClN3O5S/c1-21(35)39-20-30(2,3)19-34(26(37)15-17-32-16-14-22-8-11-24(31)12-9-22)18-6-4-5-7-23-10-13-25(36)27-28(23)40-29(38)33-27/h8-13,32,36H,4-7,14-20H2,1-3H3,(H,33,38)
InChIKeyBDLBZZCBLJJYSX-UHFFFAOYSA-N
XLogP5.30
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.19
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate (CID 59158039) is [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate is CC(=O)OCC(C)(C)CN(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1ccc(Cl)cc1.
What is the InChIKey of [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate?
The InChIKey is BDLBZZCBLJJYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O5S/c1-21(35)39-20-30(2,3)19-34(26(37)15-17-32-16-14-22-8-11-24(31)12-9-22)18-6-4-5-7-23-10-13-25(36)27-28(23)40-29(38)33-27/h8-13,32,36H,4-7,14-20H2,1-3H3,(H,33,38).
What are the key properties of [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate?
[3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate has a molecular weight of 590.19 g/mol, XLogP of 5.30, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-(4-chlorophenyl)ethylamino]propanoyl-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]amino]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 59158039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).