3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid

C93H74N16O31 — CID 161003195

About 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid

3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid (PubChem CID 161003195) has the molecular formula C93H74N16O31 and a molecular weight of 1911.70 g/mol. Its IUPAC name is 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid
• PubChem CID: 161003195
• Molecular Formula: C93H74N16O31
• Molecular Weight: 1911.70 g/mol
• Exact Mass: 1910.47
• IUPAC Name: 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid
• SMILES: Cc1ccccc1C(C)OC(=O)Nc1c(C#Cc2nc3oc(C4(C(=O)O)COC4)nc3o2)noc1C.Cc1ccccc1C(C)OC(=O)Nc1cnoc1C#Cc1nc2oc(C3(C(=O)O)COC3)nc2o1.Cc1ccccc1C(C)OC(=O)Nc1conc1C#Cc1nc2oc(C3(C(=O)O)COC3)nc2o1.Cc1onc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C24H20N4O8.2C23H18N4O8.C23H18N4O7/c1-12-6-4-5-7-15(12)13(2)33-23(31)26-18-14(3)36-28-16(18)8-9-17-25-19-20(34-17)27-21(35-19)24(22(29)30)10-32-11-24;1-12-5-3-4-6-14(12)13(2)32-22(30)25-15-9-24-35-16(15)7-8-17-26-18-19(33-17)27-20(34-18)23(21(28)29)10-31-11-23;1-12-5-3-4-6-14(12)13(2)33-22(30)24-16-9-32-27-15(16)7-8-17-25-18-19(34-17)26-20(35-18)23(21(28)29)10-31-11-23;1-12(14-6-4-3-5-7-14)31-22(30)25-17-13(2)34-27-15(17)8-9-16-24-18-19(32-16)26-20(33-18)23(10-11-23)21(28)29/h4-7,13H,10-11H2,1-3H3,(H,26,31)(H,29,30);3-6,9,13H,10-11H2,1-2H3,(H,25,30)(H,28,29);3-6,9,13H,10-11H2,1-2H3,(H,24,30)(H,28,29);3-7,12H,10-11H2,1-2H3,(H,25,30)(H,28,29)
• InChIKey: TWDSCQABZJISHW-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 642.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1911.70
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid?

The IUPAC name of 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid (CID 161003195) is 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid.

What is the SMILES notation for 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid?

The canonical SMILES for 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1c(C#Cc2nc3oc(C4(C(=O)O)COC4)nc3o2)noc1C.Cc1ccccc1C(C)OC(=O)Nc1cnoc1C#Cc1nc2oc(C3(C(=O)O)COC3)nc2o1.Cc1ccccc1C(C)OC(=O)Nc1conc1C#Cc1nc2oc(C3(C(=O)O)COC3)nc2o1.Cc1onc(C#Cc2nc3oc(C4(C(=O)O)CC4)nc3o2)c1NC(=O)OC(C)c1ccccc1.

What is the InChIKey of 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid?

The InChIKey is TWDSCQABZJISHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O8.2C23H18N4O8.C23H18N4O7/c1-12-6-4-5-7-15(12)13(2)33-23(31)26-18-14(3)36-28-16(18)8-9-17-25-19-20(34-17)27-21(35-19)24(22(29)30)10-32-11-24;1-12-5-3-4-6-14(12)13(2)32-22(30)25-15-9-24-35-16(15)7-8-17-26-18-19(33-17)27-20(34-18)23(21(28)29)10-31-11-23;1-12-5-3-4-6-14(12)13(2)33-22(30)24-16-9-32-27-15(16)7-8-17-25-18-19(34-17)26-20(35-18)23(21(28)29)10-31-11-23;1-12(14-6-4-3-5-7-14)31-22(30)25-17-13(2)34-27-15(17)8-9-16-24-18-19(32-16)26-20(33-18)23(10-11-23)21(28)29/h4-7,13H,10-11H2,1-3H3,(H,26,31)(H,29,30);3-6,9,13H,10-11H2,1-2H3,(H,25,30)(H,28,29);3-6,9,13H,10-11H2,1-2H3,(H,24,30)(H,28,29);3-7,12H,10-11H2,1-2H3,(H,25,30)(H,28,29).

What are the key properties of 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid?

3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid has a molecular weight of 1911.70 g/mol, XLogP of 13.77, 20 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[5-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;1-[2-[2-[5-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid;3-[2-[2-[4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]oxetane-3-carboxylic acid is sourced from PubChem (CID 161003195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).