(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C43H64F2N2O7 — CID 58311076

IUPAC(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCC(F)(F)CCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C43H64F2N2O7/c1-40(2,3)29(24-46-34(51)22-41(4,5)23-35(46)52)21-30(48)19-28-12-9-8-10-16-43(44,45)17-11-13-27(38(53)33(50)18-26-14-15-26)20-32(49)37-36-31(42(36,6)7)25-47(37)39(28)54/h26-29,31,36-37H,8-25H2,1-7H3/t27-,28-,29-,31+,36+,37-/m1/s1
InChIKeyQIVQEEIFTJOSER-CNHMCKHQSA-N
MW758.99 g/mol
LogP7.56
Rot. Bonds10

About (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-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-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311076) has the molecular formula C43H64F2N2O7 and a molecular weight of 758.99 g/mol. Its IUPAC name is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-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-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311076
Molecular FormulaC43H64F2N2O7
Molecular Weight758.99 g/mol
Exact Mass758.47
IUPAC Name(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCC(F)(F)CCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C43H64F2N2O7/c1-40(2,3)29(24-46-34(51)22-41(4,5)23-35(46)52)21-30(48)19-28-12-9-8-10-16-43(44,45)17-11-13-27(38(53)33(50)18-26-14-15-26)20-32(49)37-36-31(42(36,6)7)25-47(37)39(28)54/h26-29,31,36-37H,8-25H2,1-7H3/t27-,28-,29-,31+,36+,37-/m1/s1
InChIKeyQIVQEEIFTJOSER-CNHMCKHQSA-N
XLogP7.56
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.99
LogP ≤ 57.56
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-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-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311076) is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-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-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-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-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is CC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCCCCC(F)(F)CCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1.
What is the InChIKey of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is QIVQEEIFTJOSER-CNHMCKHQSA-N. The full InChI is InChI=1S/C43H64F2N2O7/c1-40(2,3)29(24-46-34(51)22-41(4,5)23-35(46)52)21-30(48)19-28-12-9-8-10-16-43(44,45)17-11-13-27(38(53)33(50)18-26-14-15-26)20-32(49)37-36-31(42(36,6)7)25-47(37)39(28)54/h26-29,31,36-37H,8-25H2,1-7H3/t27-,28-,29-,31+,36+,37-/m1/s1.
What are the key properties of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-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-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 758.99 g/mol, XLogP of 7.56, 10 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-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-9,9-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).