tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate

C30H48N2O6 — CID 58311380

About tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate

tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate (PubChem CID 58311380) has the molecular formula C30H48N2O6 and a molecular weight of 532.72 g/mol. Its IUPAC name is tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate
• PubChem CID: 58311380
• Molecular Formula: C30H48N2O6
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.35
• IUPAC Name: tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
• InChI: InChI=1S/C30H48N2O6/c1-29(2,3)38-23(34)17-20-15-13-11-9-7-6-8-10-12-14-19(26(35)27(31)36)16-22(33)25-24-21(30(24,4)5)18-32(25)28(20)37/h19-21,24-25H,6-18H2,1-5H3,(H2,31,36)/t19-,20-,21+,24+,25-/m1/s1
• InChIKey: BERACANUUDMKLR-XIKCKBGFSA-N
• XLogP: 4.36
• TPSA: 123.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate (CID 58311380) is tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.

What is the InChIKey of tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate?

The InChIKey is BERACANUUDMKLR-XIKCKBGFSA-N. The full InChI is InChI=1S/C30H48N2O6/c1-29(2,3)38-23(34)17-20-15-13-11-9-7-6-8-10-12-14-19(26(35)27(31)36)16-22(33)25-24-21(30(24,4)5)18-32(25)28(20)37/h19-21,24-25H,6-18H2,1-5H3,(H2,31,36)/t19-,20-,21+,24+,25-/m1/s1.

What are the key properties of tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate?

tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate has a molecular weight of 532.72 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate is sourced from PubChem (CID 58311380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).