[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

C18H22N4O5S — CID 51483089

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (PubChem CID 51483089) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 51483089
• Molecular Formula: C18H22N4O5S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.13
• IUPAC Name: [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
• SMILES: CNC(=O)NC(=O)[C@H](C)OC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
• InChI: InChI=1S/C18H22N4O5S/c1-9-12-15(20-11-7-5-4-6-8-22(11)16(12)24)28-13(9)17(25)27-10(2)14(23)21-18(26)19-3/h10H,4-8H2,1-3H3,(H2,19,21,23,26)/t10-/m0/s1
• InChIKey: YBSKFYYIRTYVBQ-JTQLQIEISA-N
• XLogP: 1.49
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (CID 51483089) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3.

What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is YBSKFYYIRTYVBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-9-12-15(20-11-7-5-4-6-8-22(11)16(12)24)28-13(9)17(25)27-10(2)14(23)21-18(26)19-3/h10H,4-8H2,1-3H3,(H2,19,21,23,26)/t10-/m0/s1.

What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 51483089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).