[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate

C37H34Cl2N6O9 — CID 164842747

About [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate

[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate (PubChem CID 164842747) has the molecular formula C37H34Cl2N6O9 and a molecular weight of 777.62 g/mol. Its IUPAC name is [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate
• PubChem CID: 164842747
• Molecular Formula: C37H34Cl2N6O9
• Molecular Weight: 777.62 g/mol
• Exact Mass: 776.18
• IUPAC Name: [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)ccc12
• InChI: InChI=1S/C37H34Cl2N6O9/c1-36(2,3)52-34(49)45(35(50)53-37(4,5)6)32-21-9-7-18(12-28(21)54-41-32)27(46)17-51-33(48)31-24-15-23(24)26-11-19(13-30(47)44(26)31)22-14-20(38)8-10-25(22)43-16-29(39)40-42-43/h7-14,16,23-24,31H,15,17H2,1-6H3/t23-,24+,31+/m1/s1
• InChIKey: BRSDUXXXJIEELH-OXYPMYLPSA-N
• XLogP: 7.30
• TPSA: 177.95 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.62
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate?

The IUPAC name of [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate (CID 164842747) is [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate.

What is the SMILES notation for [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate?

The canonical SMILES for [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)ccc12.

What is the InChIKey of [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate?

The InChIKey is BRSDUXXXJIEELH-OXYPMYLPSA-N. The full InChI is InChI=1S/C37H34Cl2N6O9/c1-36(2,3)52-34(49)45(35(50)53-37(4,5)6)32-21-9-7-18(12-28(21)54-41-32)27(46)17-51-33(48)31-24-15-23(24)26-11-19(13-30(47)44(26)31)22-14-20(38)8-10-25(22)43-16-29(39)40-42-43/h7-14,16,23-24,31H,15,17H2,1-6H3/t23-,24+,31+/m1/s1.

What are the key properties of [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate?

[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate has a molecular weight of 777.62 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate is sourced from PubChem (CID 164842747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).