5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid

C31H38N4O6S — CID 169220465

About 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid

5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid (PubChem CID 169220465) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid
• PubChem CID: 169220465
• Molecular Formula: C31H38N4O6S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.25
• IUPAC Name: 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CCCCC(=O)O)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C31H38N4O6S/c1-20-10-8-11-21(2)28(20)25-17-26-33-30(32-25)34-42(39,40)24-13-9-12-22(16-24)29(38)35(15-7-6-14-27(36)37)23(19-41-26)18-31(3,4)5/h8-13,16-17,23H,6-7,14-15,18-19H2,1-5H3,(H,36,37)(H,32,33,34)/t23-/m1/s1
• InChIKey: FMOFCLNRRALORV-HSZRJFAPSA-N
• XLogP: 5.46
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid?

The IUPAC name of 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid (CID 169220465) is 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid.

What is the SMILES notation for 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid?

The canonical SMILES for 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CCCCC(=O)O)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid?

The InChIKey is FMOFCLNRRALORV-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-20-10-8-11-21(2)28(20)25-17-26-33-30(32-25)34-42(39,40)24-13-9-12-22(16-24)29(38)35(15-7-6-14-27(36)37)23(19-41-26)18-31(3,4)5/h8-13,16-17,23H,6-7,14-15,18-19H2,1-5H3,(H,36,37)(H,32,33,34)/t23-/m1/s1.

What are the key properties of 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid?

5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid has a molecular weight of 594.73 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]pentanoic acid is sourced from PubChem (CID 169220465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).