[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C24H27N3O4S — CID 46811048

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 46811048) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 46811048
• Molecular Formula: C24H27N3O4S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.17
• IUPAC Name: [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• SMILES: CCCC(NC(=O)C(C)OC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1ccccc1
• InChI: InChI=1S/C24H27N3O4S/c1-4-9-17(16-10-6-5-7-11-16)25-21(28)15(3)31-24(30)20-14(2)19-22(32-20)26-18-12-8-13-27(18)23(19)29/h5-7,10-11,15,17H,4,8-9,12-13H2,1-3H3,(H,25,28)
• InChIKey: HQYVTHZFZLPZNJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 46811048) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is CCCC(NC(=O)C(C)OC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1ccccc1.

What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is HQYVTHZFZLPZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-4-9-17(16-10-6-5-7-11-16)25-21(28)15(3)31-24(30)20-14(2)19-22(32-20)26-18-12-8-13-27(18)23(19)29/h5-7,10-11,15,17H,4,8-9,12-13H2,1-3H3,(H,25,28).

What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 46811048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).