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

C40H64N2O7S — CID 58311190

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

1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide (PubChem CID 58311190) has the molecular formula C40H64N2O7S and a molecular weight of 717.03 g/mol. Its IUPAC name is 1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

• Compound Name: 1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide
• PubChem CID: 58311190
• Molecular Formula: C40H64N2O7S
• Molecular Weight: 717.03 g/mol
• Exact Mass: 716.44
• IUPAC Name: 1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide
• SMILES: CN(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
• InChI: InChI=1S/C40H64N2O7S/c1-39(2)32-26-42-36(35(32)39)33(44)24-29(37(46)34(45)22-28-18-19-28)16-12-9-7-5-6-8-10-13-17-30(38(42)47)23-31(43)25-40(20-14-11-15-21-40)27-50(48,49)41(3)4/h28-30,32,35-36H,5-27H2,1-4H3/t29-,30-,32+,35+,36-/m1/s1
• InChIKey: QIZZVBRSZQYLRI-SORHJFITSA-N
• XLogP: 6.71
• TPSA: 125.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.03
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide (CID 58311190) is 1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide.

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

The canonical SMILES for 1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1.

What is the InChIKey of 1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide?

The InChIKey is QIZZVBRSZQYLRI-SORHJFITSA-N. The full InChI is InChI=1S/C40H64N2O7S/c1-39(2)32-26-42-36(35(32)39)33(44)24-29(37(46)34(45)22-28-18-19-28)16-12-9-7-5-6-8-10-13-17-30(38(42)47)23-31(43)25-40(20-14-11-15-21-40)27-50(48,49)41(3)4/h28-30,32,35-36H,5-27H2,1-4H3/t29-,30-,32+,35+,36-/m1/s1.

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

1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 717.03 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 58311190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).