2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide

C40H62N2O7S — CID 58311160

About 2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 58311160) has the molecular formula C40H62N2O7S and a molecular weight of 715.01 g/mol. Its IUPAC name is 2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 58311160
• Molecular Formula: C40H62N2O7S
• Molecular Weight: 715.01 g/mol
• Exact Mass: 714.43
• IUPAC Name: 2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)CC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
• InChI: InChI=1S/C40H62N2O7S/c1-4-22-41-37(46)36(45)28-17-12-9-7-5-6-8-10-13-18-29(38(47)42-27-31-34(39(31,2)3)35(42)32(44)25-28)24-30(43)26-40(20-14-11-15-21-40)33-19-16-23-50(33,48)49/h4,28-29,31,33-35H,1,5-27H2,2-3H3,(H,41,46)/t28-,29-,31+,33-,34+,35-/m1/s1
• InChIKey: BVTWSTWYXLWXOR-KOALVTOESA-N
• XLogP: 6.32
• TPSA: 134.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.01
LogP ≤ 5	6.32
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-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide (CID 58311160) is 2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)CC2([C@H]3CCCS3(=O)=O)CCCCC2)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-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is BVTWSTWYXLWXOR-KOALVTOESA-N. The full InChI is InChI=1S/C40H62N2O7S/c1-4-22-41-37(46)36(45)28-17-12-9-7-5-6-8-10-13-18-29(38(47)42-27-31-34(39(31,2)3)35(42)32(44)25-28)24-30(43)26-40(20-14-11-15-21-40)33-19-16-23-50(33,48)49/h4,28-29,31,33-35H,1,5-27H2,2-3H3,(H,41,46)/t28-,29-,31+,33-,34+,35-/m1/s1.

What are the key properties of 2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 715.01 g/mol, XLogP of 6.32, 9 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-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 58311160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).