2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide

C30H30FN5O5 — CID 5199484

IUPAC2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C30H30FN5O5/c1-5-30(3,4)32-29(39)28(19-10-6-7-11-21(19)31)36(24-15-26-25(40-17-41-26)14-20(24)18(2)37)27(38)16-35-23-13-9-8-12-22(23)33-34-35/h6-15,28H,5,16-17H2,1-4H3,(H,32,39)
InChIKeyFUQWIQOXGSGZHF-UHFFFAOYSA-N
MW559.60 g/mol
LogP4.58
Rot. Bonds9

About 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide

2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 5199484) has the molecular formula C30H30FN5O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
PubChem CID5199484
Molecular FormulaC30H30FN5O5
Molecular Weight559.60 g/mol
Exact Mass559.22
IUPAC Name2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C30H30FN5O5/c1-5-30(3,4)32-29(39)28(19-10-6-7-11-21(19)31)36(24-15-26-25(40-17-41-26)14-20(24)18(2)37)27(38)16-35-23-13-9-8-12-22(23)33-34-35/h6-15,28H,5,16-17H2,1-4H3,(H,32,39)
InChIKeyFUQWIQOXGSGZHF-UHFFFAOYSA-N
XLogP4.58
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide (CID 5199484) is 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2.
What is the InChIKey of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is FUQWIQOXGSGZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O5/c1-5-30(3,4)32-29(39)28(19-10-6-7-11-21(19)31)36(24-15-26-25(40-17-41-26)14-20(24)18(2)37)27(38)16-35-23-13-9-8-12-22(23)33-34-35/h6-15,28H,5,16-17H2,1-4H3,(H,32,39).
What are the key properties of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide?
2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 559.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 5199484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).