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

C39H65N3O7S — CID 58311100

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

2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (PubChem CID 58311100) has the molecular formula C39H65N3O7S and a molecular weight of 720.03 g/mol. Its IUPAC name is 2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
• PubChem CID: 58311100
• Molecular Formula: C39H65N3O7S
• Molecular Weight: 720.03 g/mol
• Exact Mass: 719.45
• IUPAC Name: 2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
• SMILES: CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)CC2(CS(=O)(=O)N(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
• InChI: InChI=1S/C39H65N3O7S/c1-6-22-40-36(46)35(45)28-18-14-11-9-7-8-10-12-15-19-29(37(47)42-26-31-33(38(31,2)3)34(42)32(44)24-28)23-30(43)25-39(20-16-13-17-21-39)27-50(48,49)41(4)5/h28-29,31,33-34H,6-27H2,1-5H3,(H,40,46)/t28-,29-,31+,33+,34-/m1/s1
• InChIKey: DCJPRPXVZMIJTQ-FAXWZXTOSA-N
• XLogP: 5.86
• TPSA: 138.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.03
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?

The IUPAC name of 2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (CID 58311100) is 2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide.

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

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

The InChIKey is DCJPRPXVZMIJTQ-FAXWZXTOSA-N. The full InChI is InChI=1S/C39H65N3O7S/c1-6-22-40-36(46)35(45)28-18-14-11-9-7-8-10-12-15-19-29(37(47)42-26-31-33(38(31,2)3)34(42)32(44)24-28)23-30(43)25-39(20-16-13-17-21-39)27-50(48,49)41(4)5/h28-29,31,33-34H,6-27H2,1-5H3,(H,40,46)/t28-,29-,31+,33+,34-/m1/s1.

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

2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide has a molecular weight of 720.03 g/mol, XLogP of 5.86, 11 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-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 58311100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).