(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C34H51F2NO5 — CID 58311008

IUPAC(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC(C)(C)CC(=O)C[C@H]1CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C34H51F2NO5/c1-32(2,3)19-24(38)17-23-13-15-34(35,36)14-9-7-6-8-10-22(30(41)27(40)16-21-11-12-21)18-26(39)29-28-25(33(28,4)5)20-37(29)31(23)42/h21-23,25,28-29H,6-20H2,1-5H3/t22-,23-,25+,28+,29-/m1/s1
InChIKeyXRARHLPMUWVFQU-YYIQZPQXSA-N
MW591.78 g/mol
LogP6.76
Rot. Bonds7

About (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-(4,4-dimethyl-2-oxopentyl)-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-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311008) has the molecular formula C34H51F2NO5 and a molecular weight of 591.78 g/mol. Its IUPAC name is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-(4,4-dimethyl-2-oxopentyl)-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-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311008
Molecular FormulaC34H51F2NO5
Molecular Weight591.78 g/mol
Exact Mass591.37
IUPAC Name(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC(C)(C)CC(=O)C[C@H]1CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C34H51F2NO5/c1-32(2,3)19-24(38)17-23-13-15-34(35,36)14-9-7-6-8-10-22(30(41)27(40)16-21-11-12-21)18-26(39)29-28-25(33(28,4)5)20-37(29)31(23)42/h21-23,25,28-29H,6-20H2,1-5H3/t22-,23-,25+,28+,29-/m1/s1
InChIKeyXRARHLPMUWVFQU-YYIQZPQXSA-N
XLogP6.76
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,4-dimethyl-2-oxopentyl)-6,6-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-(4,4-dimethyl-2-oxopentyl)-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-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311008) is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-(4,4-dimethyl-2-oxopentyl)-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-(4,4-dimethyl-2-oxopentyl)-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-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is CC(C)(C)CC(=O)C[C@H]1CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is XRARHLPMUWVFQU-YYIQZPQXSA-N. The full InChI is InChI=1S/C34H51F2NO5/c1-32(2,3)19-24(38)17-23-13-15-34(35,36)14-9-7-6-8-10-22(30(41)27(40)16-21-11-12-21)18-26(39)29-28-25(33(28,4)5)20-37(29)31(23)42/h21-23,25,28-29H,6-20H2,1-5H3/t22-,23-,25+,28+,29-/m1/s1.
What are the key properties of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-(4,4-dimethyl-2-oxopentyl)-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-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 591.78 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).