N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C33H50F2N2O5 — CID 58311140

IUPACN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC(C)(C)CC(=O)C[C@H]1CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C33H50F2N2O5/c1-31(2,3)18-23(38)16-21-13-15-33(34,35)14-9-7-6-8-10-20(28(40)29(41)36-22-11-12-22)17-25(39)27-26-24(32(26,4)5)19-37(27)30(21)42/h20-22,24,26-27H,6-19H2,1-5H3,(H,36,41)/t20-,21-,24+,26+,27-/m1/s1
InChIKeyPOWGHEDIYZZOHP-RQWPMFQCSA-N
MW592.77 g/mol
LogP5.67
Rot. Bonds6

About N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 58311140) has the molecular formula C33H50F2N2O5 and a molecular weight of 592.77 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID58311140
Molecular FormulaC33H50F2N2O5
Molecular Weight592.77 g/mol
Exact Mass592.37
IUPAC NameN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC(C)(C)CC(=O)C[C@H]1CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C33H50F2N2O5/c1-31(2,3)18-23(38)16-21-13-15-33(34,35)14-9-7-6-8-10-20(28(40)29(41)36-22-11-12-22)17-25(39)27-26-24(32(26,4)5)19-37(27)30(21)42/h20-22,24,26-27H,6-19H2,1-5H3,(H,36,41)/t20-,21-,24+,26+,27-/m1/s1
InChIKeyPOWGHEDIYZZOHP-RQWPMFQCSA-N
XLogP5.67
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 58311140) is N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CC(C)(C)CC(=O)C[C@H]1CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The InChIKey is POWGHEDIYZZOHP-RQWPMFQCSA-N. The full InChI is InChI=1S/C33H50F2N2O5/c1-31(2,3)18-23(38)16-21-13-15-33(34,35)14-9-7-6-8-10-20(28(40)29(41)36-22-11-12-22)17-25(39)27-26-24(32(26,4)5)19-37(27)30(21)42/h20-22,24,26-27H,6-19H2,1-5H3,(H,36,41)/t20-,21-,24+,26+,27-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 592.77 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-(4,4-dimethyl-2-oxopentyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 58311140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).