2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide

C40H62F2N2O7S — CID 58311459

IUPAC2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)NC4CC4)CCCCCCC(F)(F)CC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C40H62F2N2O7S/c1-37(2,3)52(50,51)25-39(17-10-8-11-18-39)23-29(45)21-27-16-20-40(41,42)19-12-7-6-9-13-26(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
InChIKeyKESGKJPZOGULSX-KILMMMHPSA-N
MW753.01 g/mol
LogP6.79
Rot. Bonds9

About 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-6,6-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]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 58311459) 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]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
PubChem CID58311459
Molecular FormulaC40H62F2N2O7S
Molecular Weight753.01 g/mol
Exact Mass752.42
IUPAC Name2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)NC4CC4)CCCCCCC(F)(F)CC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C40H62F2N2O7S/c1-37(2,3)52(50,51)25-39(17-10-8-11-18-39)23-29(45)21-27-16-20-40(41,42)19-12-7-6-9-13-26(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
InChIKeyKESGKJPZOGULSX-KILMMMHPSA-N
XLogP6.79
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.01
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-6,6-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]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide (CID 58311459) is 2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-6,6-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]-6,6-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]-6,6-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)CCCCCCC(F)(F)CC[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]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide?
The InChIKey is KESGKJPZOGULSX-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)21-27-16-20-40(41,42)19-12-7-6-9-13-26(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]-6,6-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]-6,6-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]-6,6-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 58311459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).