3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H18N6O6S2 — CID 146313644

About 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 146313644) has the molecular formula C21H18N6O6S2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 146313644
• Molecular Formula: C21H18N6O6S2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.07
• IUPAC Name: 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1nc(-c2nc(-c3nc(-c4nc(C#N)co4)cs3)co2)cs1)C(=O)O
• InChI: InChI=1S/C21H18N6O6S2/c1-21(2,3)33-20(30)27-11(19(28)29)4-15-24-13(8-34-15)17-25-12(7-32-17)18-26-14(9-35-18)16-23-10(5-22)6-31-16/h6-9,11H,4H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: QCAHUNHSLMXHHS-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 177.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 146313644) is 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1nc(-c2nc(-c3nc(-c4nc(C#N)co4)cs3)co2)cs1)C(=O)O.

What is the InChIKey of 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is QCAHUNHSLMXHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O6S2/c1-21(2,3)33-20(30)27-11(19(28)29)4-15-24-13(8-34-15)17-25-12(7-32-17)18-26-14(9-35-18)16-23-10(5-22)6-31-16/h6-9,11H,4H2,1-3H3,(H,27,30)(H,28,29).

What are the key properties of 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 514.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-(4-cyano-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 146313644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).