2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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

C42H67N3O7 — CID 58311211

About 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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 58311211) has the molecular formula C42H67N3O7 and a molecular weight of 726.01 g/mol. Its IUPAC name is 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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: 58311211
• Molecular Formula: C42H67N3O7
• Molecular Weight: 726.01 g/mol
• Exact Mass: 725.50
• IUPAC Name: 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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](CN2CCC(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/C42H67N3O7/c1-10-18-43-38(50)37(49)28-16-14-12-11-13-15-20-52-27(2)31(39(51)45-26-32-35(42(32,8)9)36(45)33(47)21-28)23-30(46)22-29(40(3,4)5)25-44-19-17-41(6,7)24-34(44)48/h10,27-29,31-32,35-36H,1,11-26H2,2-9H3,(H,43,50)/t27-,28+,29+,31-,32-,35-,36+/m0/s1
• InChIKey: GQCHIEFJCFATLR-ZHRLDKPZSA-N
• XLogP: 5.95
• TPSA: 130.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.01
LogP ≤ 5	5.95
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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 58311211) is 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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](CN2CCC(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-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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 GQCHIEFJCFATLR-ZHRLDKPZSA-N. The full InChI is InChI=1S/C42H67N3O7/c1-10-18-43-38(50)37(49)28-16-14-12-11-13-15-20-52-27(2)31(39(51)45-26-32-35(42(32,8)9)36(45)33(47)21-28)23-30(46)22-29(40(3,4)5)25-44-19-17-41(6,7)24-34(44)48/h10,27-29,31-32,35-36H,1,11-26H2,2-9H3,(H,43,50)/t27-,28+,29+,31-,32-,35-,36+/m0/s1.

What are the key properties of 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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 726.01 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-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 58311211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).