ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate

C33H36N4O8S — CID 11714388

About ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate

ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate (PubChem CID 11714388) has the molecular formula C33H36N4O8S and a molecular weight of 648.74 g/mol. Its IUPAC name is ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
• PubChem CID: 11714388
• Molecular Formula: C33H36N4O8S
• Molecular Weight: 648.74 g/mol
• Exact Mass: 648.23
• IUPAC Name: ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(-c2nc([C@@H](NC(=O)OC(C)(C)C)C(C)C)oc2C)oc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
• InChI: InChI=1S/C33H36N4O8S/c1-8-42-31(38)27-28(23-18-37(24-17-13-12-16-22(23)24)46(40,41)21-14-10-9-11-15-21)44-30(35-27)26-20(4)43-29(34-26)25(19(2)3)36-32(39)45-33(5,6)7/h9-19,25H,8H2,1-7H3,(H,36,39)/t25-/m0/s1
• InChIKey: ORAIQKVEMCVMDL-VWLOTQADSA-N
• XLogP: 6.90
• TPSA: 155.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate?

The IUPAC name of ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate (CID 11714388) is ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(-c2nc([C@@H](NC(=O)OC(C)(C)C)C(C)C)oc2C)oc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.

What is the InChIKey of ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate?

The InChIKey is ORAIQKVEMCVMDL-VWLOTQADSA-N. The full InChI is InChI=1S/C33H36N4O8S/c1-8-42-31(38)27-28(23-18-37(24-17-13-12-16-22(23)24)46(40,41)21-14-10-9-11-15-21)44-30(35-27)26-20(4)43-29(34-26)25(19(2)3)36-32(39)45-33(5,6)7/h9-19,25H,8H2,1-7H3,(H,36,39)/t25-/m0/s1.

What are the key properties of ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate?

ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 648.74 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[1-(benzenesulfonyl)indol-3-yl]-2-[5-methyl-2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11714388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).