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

C40H62N4O8 — CID 58311035

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

2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 58311035) has the molecular formula C40H62N4O8 and a molecular weight of 726.96 g/mol. Its IUPAC name is 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 58311035
• Molecular Formula: C40H62N4O8
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.46
• IUPAC Name: 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[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/C40H62N4O8/c1-9-16-41-37(50)36(49)26-15-13-11-10-12-14-17-52-25(2)29(38(51)44-22-30-34(40(30,6)7)35(44)31(46)18-26)20-28(45)19-27(39(3,4)5)21-43-32(47)23-42(8)24-33(43)48/h9,25-27,29-30,34-35H,1,10-24H2,2-8H3,(H,41,50)/t25-,26+,27+,29-,30-,34-,35+/m0/s1
• InChIKey: FBVSETNXCQRGEA-HKZOLHGQSA-N
• XLogP: 3.60
• TPSA: 150.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 58311035) is 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

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

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

The InChIKey is FBVSETNXCQRGEA-HKZOLHGQSA-N. The full InChI is InChI=1S/C40H62N4O8/c1-9-16-41-37(50)36(49)26-15-13-11-10-12-14-17-52-25(2)29(38(51)44-22-30-34(40(30,6)7)35(44)31(46)18-26)20-28(45)19-27(39(3,4)5)21-43-32(47)23-42(8)24-33(43)48/h9,25-27,29-30,34-35H,1,10-24H2,2-8H3,(H,41,50)/t25-,26+,27+,29-,30-,34-,35+/m0/s1.

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

2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 726.96 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 58311035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).