2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide

C43H69N3O7 — CID 58311045

About 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide

2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (PubChem CID 58311045) has the molecular formula C43H69N3O7 and a molecular weight of 740.04 g/mol. Its IUPAC name is 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
• PubChem CID: 58311045
• Molecular Formula: C43H69N3O7
• Molecular Weight: 740.04 g/mol
• Exact Mass: 739.51
• IUPAC Name: 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
• SMILES: CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
• InChI: InChI=1S/C43H69N3O7/c1-9-20-44-39(52)38(51)28-18-16-14-12-10-11-13-15-17-19-29(40(53)46-27-32-36(43(32,7)8)37(46)33(48)22-28)21-31(47)23-30(41(2,3)4)26-45-34(49)24-42(5,6)25-35(45)50/h28-30,32,36-37H,9-27H2,1-8H3,(H,44,52)/t28-,29-,30-,32+,36+,37-/m1/s1
• InChIKey: VWNQMHTVGZNGKU-DSDBPNFWSA-N
• XLogP: 6.86
• TPSA: 138.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.04
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?

The IUPAC name of 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (CID 58311045) is 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide.

What is the SMILES notation for 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?

The canonical SMILES for 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.

What is the InChIKey of 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?

The InChIKey is VWNQMHTVGZNGKU-DSDBPNFWSA-N. The full InChI is InChI=1S/C43H69N3O7/c1-9-20-44-39(52)38(51)28-18-16-14-12-10-11-13-15-17-19-29(40(53)46-27-32-36(43(32,7)8)37(46)33(48)22-28)21-31(47)23-30(41(2,3)4)26-45-34(49)24-42(5,6)25-35(45)50/h28-30,32,36-37H,9-27H2,1-8H3,(H,44,52)/t28-,29-,30-,32+,36+,37-/m1/s1.

What are the key properties of 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?

2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide has a molecular weight of 740.04 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 58311045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).