2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

C40H62N4O7 — CID 58311123

About 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 58311123) has the molecular formula C40H62N4O7 and a molecular weight of 710.96 g/mol. Its IUPAC name is 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 58311123
• Molecular Formula: C40H62N4O7
• Molecular Weight: 710.96 g/mol
• Exact Mass: 710.46
• IUPAC Name: 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CN(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/C40H62N4O7/c1-8-18-41-37(50)36(49)26-16-14-12-10-9-11-13-15-17-27(38(51)44-23-30-34(40(30,5)6)35(44)31(46)20-26)19-29(45)21-28(39(2,3)4)22-43-32(47)24-42(7)25-33(43)48/h8,26-28,30,34-35H,1,9-25H2,2-7H3,(H,41,50)/t26-,27-,28-,30+,34+,35-/m1/s1
• InChIKey: SQJHOXMPVIMVLO-HETLMGASSA-N
• XLogP: 4.37
• TPSA: 141.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.96
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 58311123) is 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CN(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,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is SQJHOXMPVIMVLO-HETLMGASSA-N. The full InChI is InChI=1S/C40H62N4O7/c1-8-18-41-37(50)36(49)26-16-14-12-10-9-11-13-15-17-27(38(51)44-23-30-34(40(30,5)6)35(44)31(46)20-26)19-29(45)21-28(39(2,3)4)22-43-32(47)24-42(7)25-33(43)48/h8,26-28,30,34-35H,1,9-25H2,2-7H3,(H,41,50)/t26-,27-,28-,30+,34+,35-/m1/s1.

What are the key properties of 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 710.96 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 58311123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).