propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate

C34H45N5O3S — CID 163245409

About propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate

propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 163245409) has the molecular formula C34H45N5O3S and a molecular weight of 603.83 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 163245409
• Molecular Formula: C34H45N5O3S
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.32
• IUPAC Name: propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)N(C1CN(C(=O)OC(C)C)C(C)(C)C1)C(CC(C)C)CO2
• InChI: InChI=1S/C34H45N5O3S/c1-21(2)15-26-20-41-30-17-29(31-23(5)11-9-12-24(31)6)35-32(36-30)37-43-28-14-10-13-25(16-28)39(26)27-18-34(7,8)38(19-27)33(40)42-22(3)4/h9-14,16-17,21-22,26-27H,15,18-20H2,1-8H3,(H,35,36,37)
• InChIKey: OPXNBKJRSCXLKH-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 163245409) is propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)N(C1CN(C(=O)OC(C)C)C(C)(C)C1)C(CC(C)C)CO2.

What is the InChIKey of propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is OPXNBKJRSCXLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O3S/c1-21(2)15-26-20-41-30-17-29(31-23(5)11-9-12-24(31)6)35-32(36-30)37-43-28-14-10-13-25(16-28)39(26)27-18-34(7,8)38(19-27)33(40)42-22(3)4/h9-14,16-17,21-22,26-27H,15,18-20H2,1-8H3,(H,35,36,37).

What are the key properties of propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate?

propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 603.83 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163245409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).