2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

C41H63N3O7 — CID 58311129

About 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 58311129) has the molecular formula C41H63N3O7 and a molecular weight of 709.97 g/mol. Its IUPAC name is 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 58311129
• Molecular Formula: C41H63N3O7
• Molecular Weight: 709.97 g/mol
• Exact Mass: 709.47
• IUPAC Name: 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[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/C41H63N3O7/c1-9-18-42-37(50)36(49)26-16-14-12-10-11-13-15-17-27(38(51)44-25-30-34(41(30,7)8)35(44)31(46)20-26)19-29(45)21-28(39(2,3)4)24-43-32(47)22-40(5,6)23-33(43)48/h9,26-28,30,34-35H,1,10-25H2,2-8H3,(H,42,50)/t26-,27-,28-,30+,34+,35-/m1/s1
• InChIKey: ABYBRRLVQTWTGJ-HETLMGASSA-N
• XLogP: 5.85
• TPSA: 138.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.97
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (CID 58311129) is 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[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,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is ABYBRRLVQTWTGJ-HETLMGASSA-N. The full InChI is InChI=1S/C41H63N3O7/c1-9-18-42-37(50)36(49)26-16-14-12-10-11-13-15-17-27(38(51)44-25-30-34(41(30,7)8)35(44)31(46)20-26)19-29(45)21-28(39(2,3)4)24-43-32(47)22-40(5,6)23-33(43)48/h9,26-28,30,34-35H,1,10-25H2,2-8H3,(H,42,50)/t26-,27-,28-,30+,34+,35-/m1/s1.

What are the key properties of 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 709.97 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,12R,15S,16R,18S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 58311129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).