2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide

C40H62F2N2O7S — CID 58311029

About 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide

2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 58311029) has the molecular formula C40H62F2N2O7S and a molecular weight of 753.01 g/mol. Its IUPAC name is 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
• PubChem CID: 58311029
• Molecular Formula: C40H62F2N2O7S
• Molecular Weight: 753.01 g/mol
• Exact Mass: 752.42
• IUPAC Name: 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
• SMILES: CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)NC4CC4)CCC(F)(F)CCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
• InChI: InChI=1S/C40H62F2N2O7S/c1-37(2,3)52(50,51)25-39(17-10-8-11-18-39)23-29(45)21-27-13-9-6-7-12-19-40(41,42)20-16-26(34(47)35(48)43-28-14-15-28)22-31(46)33-32-30(38(32,4)5)24-44(33)36(27)49/h26-28,30,32-33H,6-25H2,1-5H3,(H,43,48)/t26-,27-,30+,32+,33-/m1/s1
• InChIKey: JPVFALABYWNKLH-KILMMMHPSA-N
• XLogP: 6.79
• TPSA: 134.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.01
LogP ≤ 5	6.79
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,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide?

The IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide (CID 58311029) is 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide.

What is the SMILES notation for 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide?

The canonical SMILES for 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)NC4CC4)CCC(F)(F)CCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.

What is the InChIKey of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide?

The InChIKey is JPVFALABYWNKLH-KILMMMHPSA-N. The full InChI is InChI=1S/C40H62F2N2O7S/c1-37(2,3)52(50,51)25-39(17-10-8-11-18-39)23-29(45)21-27-13-9-6-7-12-19-40(41,42)20-16-26(34(47)35(48)43-28-14-15-28)22-31(46)33-32-30(38(32,4)5)24-44(33)36(27)49/h26-28,30,32-33H,6-25H2,1-5H3,(H,43,48)/t26-,27-,30+,32+,33-/m1/s1.

What are the key properties of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide?

2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide has a molecular weight of 753.01 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 58311029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).