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

C36H34ClN7O9 — CID 164842761

About [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate (PubChem CID 164842761) has the molecular formula C36H34ClN7O9 and a molecular weight of 744.16 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-(tetrazol-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-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate
• PubChem CID: 164842761
• Molecular Formula: C36H34ClN7O9
• Molecular Weight: 744.16 g/mol
• Exact Mass: 743.21
• 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-(tetrazol-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-n5cnnn5)cc(=O)n43)ccc12
• InChI: InChI=1S/C36H34ClN7O9/c1-35(2,3)51-33(48)44(34(49)52-36(4,5)6)31-21-9-7-18(12-28(21)53-39-31)27(45)16-50-32(47)30-24-15-23(24)26-11-19(13-29(46)43(26)30)22-14-20(37)8-10-25(22)42-17-38-40-41-42/h7-14,17,23-24,30H,15-16H2,1-6H3/t23-,24+,30+/m1/s1
• InChIKey: ZRBIQJNNSQQUTR-QEGDFHJFSA-N
• XLogP: 6.05
• TPSA: 190.84 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.16
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-(tetrazol-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-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate (CID 164842761) is [2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-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-(tetrazol-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-(tetrazol-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-n5cnnn5)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-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate?

The InChIKey is ZRBIQJNNSQQUTR-QEGDFHJFSA-N. The full InChI is InChI=1S/C36H34ClN7O9/c1-35(2,3)51-33(48)44(34(49)52-36(4,5)6)31-21-9-7-18(12-28(21)53-39-31)27(45)16-50-32(47)30-24-15-23(24)26-11-19(13-29(46)43(26)30)22-14-20(37)8-10-25(22)42-17-38-40-41-42/h7-14,17,23-24,30H,15-16H2,1-6H3/t23-,24+,30+/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-(tetrazol-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-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate has a molecular weight of 744.16 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 15 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-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate is sourced from PubChem (CID 164842761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).