(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C40H59F2NO7S — CID 58311187

IUPAC(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCC(F)(F)CC[C@H](CC(=O)CC4([C@H]5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C40H59F2NO7S/c1-38(2)30-25-43-35(34(30)38)31(45)23-27(36(47)32(46)21-26-13-14-26)11-6-3-4-9-18-40(41,42)19-15-28(37(43)48)22-29(44)24-39(16-7-5-8-17-39)33-12-10-20-51(33,49)50/h26-28,30,33-35H,3-25H2,1-2H3/t27-,28-,30+,33-,34+,35-/m1/s1
InChIKeyFQRGACFJPOIPHU-PKWXFQTFSA-N
MW735.97 g/mol
LogP7.25
Rot. Bonds9

About (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311187) has the molecular formula C40H59F2NO7S and a molecular weight of 735.97 g/mol. Its IUPAC name is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311187
Molecular FormulaC40H59F2NO7S
Molecular Weight735.97 g/mol
Exact Mass735.40
IUPAC Name(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCC(F)(F)CC[C@H](CC(=O)CC4([C@H]5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C40H59F2NO7S/c1-38(2)30-25-43-35(34(30)38)31(45)23-27(36(47)32(46)21-26-13-14-26)11-6-3-4-9-18-40(41,42)19-15-28(37(43)48)22-29(44)24-39(16-7-5-8-17-39)33-12-10-20-51(33,49)50/h26-28,30,33-35H,3-25H2,1-2H3/t27-,28-,30+,33-,34+,35-/m1/s1
InChIKeyFQRGACFJPOIPHU-PKWXFQTFSA-N
XLogP7.25
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58311029
CID 58311029
CID 58311062
CID 58311062
CID 58311074
CID 58311074
CID 58311083
CID 58311083
CID 58311150
CID 58311150
CID 58311155
CID 58311155
CID 58311204
CID 58311204
CID 58311315
CID 58311315
CID 58311399
CID 58311399
CID 58311440
CID 58311440
CID 58311459
CID 58311459
CID 161660917
CID 161660917

Frequently Asked Questions

What is the IUPAC name of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311187) is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.
What is the SMILES notation for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCC(F)(F)CC[C@H](CC(=O)CC4([C@H]5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21.
What is the InChIKey of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is FQRGACFJPOIPHU-PKWXFQTFSA-N. The full InChI is InChI=1S/C40H59F2NO7S/c1-38(2)30-25-43-35(34(30)38)31(45)23-27(36(47)32(46)21-26-13-14-26)11-6-3-4-9-18-40(41,42)19-15-28(37(43)48)22-29(44)24-39(16-7-5-8-17-39)33-12-10-20-51(33,49)50/h26-28,30,33-35H,3-25H2,1-2H3/t27-,28-,30+,33-,34+,35-/m1/s1.
What are the key properties of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 735.97 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).