ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate

C48H61N5O9 — CID 166903195

About ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate

ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate (PubChem CID 166903195) has the molecular formula C48H61N5O9 and a molecular weight of 852.04 g/mol. Its IUPAC name is ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
• PubChem CID: 166903195
• Molecular Formula: C48H61N5O9
• Molecular Weight: 852.04 g/mol
• Exact Mass: 851.45
• IUPAC Name: ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
• SMILES: CCOC(=O)CO/C(=N\CCC1CCOCC1)Nc1c2c(cc3c1CCC3c1c3c(c(NC4=NCC(C(=O)OCC)(c5cc(C(C)(C)O)on5)O4)c4c1CCC4)CCC3)CCC2
• InChI: InChI=1S/C48H61N5O9/c1-5-58-40(54)26-60-45(49-21-18-28-19-22-57-23-20-28)51-42-30-11-7-10-29(30)24-37-33(16-17-36(37)42)41-31-12-8-14-34(31)43(35-15-9-13-32(35)41)52-46-50-27-48(61-46,44(55)59-6-2)38-25-39(62-53-38)47(3,4)56/h24-25,28,33,56H,5-23,26-27H2,1-4H3,(H,49,51)(H,50,52)
• InChIKey: WGFBNCQGBAVVQE-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 175.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.04
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?

The IUPAC name of ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate (CID 166903195) is ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate is CCOC(=O)CO/C(=N\CCC1CCOCC1)Nc1c2c(cc3c1CCC3c1c3c(c(NC4=NCC(C(=O)OCC)(c5cc(C(C)(C)O)on5)O4)c4c1CCC4)CCC3)CCC2.

What is the InChIKey of ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?

The InChIKey is WGFBNCQGBAVVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N5O9/c1-5-58-40(54)26-60-45(49-21-18-28-19-22-57-23-20-28)51-42-30-11-7-10-29(30)24-37-33(16-17-36(37)42)41-31-12-8-14-34(31)43(35-15-9-13-32(35)41)52-46-50-27-48(61-46,44(55)59-6-2)38-25-39(62-53-38)47(3,4)56/h24-25,28,33,56H,5-23,26-27H2,1-4H3,(H,49,51)(H,50,52).

What are the key properties of ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?

ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate has a molecular weight of 852.04 g/mol, XLogP of 6.87, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[8-[4-[[C-(2-ethoxy-2-oxoethoxy)-N-[2-(oxan-4-yl)ethyl]carbonimidoyl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 166903195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).