tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C32H48F2N2O6 — CID 58311264

IUPACtert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCC(F)(F)CCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C32H48F2N2O6/c1-30(2,3)42-24(38)17-20-11-9-15-32(33,34)14-8-6-7-10-19(27(39)28(40)35-21-12-13-21)16-23(37)26-25-22(31(25,4)5)18-36(26)29(20)41/h19-22,25-26H,6-18H2,1-5H3,(H,35,40)/t19-,20-,22+,25+,26-/m1/s1
InChIKeyHEDDJXBQWVZHSY-TZOSFIHFSA-N
MW594.74 g/mol
LogP5.01
Rot. Bonds5

About tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311264) has the molecular formula C32H48F2N2O6 and a molecular weight of 594.74 g/mol. Its IUPAC name is tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311264
Molecular FormulaC32H48F2N2O6
Molecular Weight594.74 g/mol
Exact Mass594.35
IUPAC Nametert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCC(F)(F)CCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C32H48F2N2O6/c1-30(2,3)42-24(38)17-20-11-9-15-32(33,34)14-8-6-7-10-19(27(39)28(40)35-21-12-13-21)16-23(37)26-25-22(31(25,4)5)18-36(26)29(20)41/h19-22,25-26H,6-18H2,1-5H3,(H,35,40)/t19-,20-,22+,25+,26-/m1/s1
InChIKeyHEDDJXBQWVZHSY-TZOSFIHFSA-N
XLogP5.01
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate 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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58262634
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(1R)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263014
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311101
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
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311158
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311194
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311277
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-8,8-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311331
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-8,8-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311430
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311472
tert-butyl (3S)-4-[(1R,2S)-2-[3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate
CID 157763671
tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate
CID 157763672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311264) is tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CCCC(F)(F)CCCCC[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 tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is HEDDJXBQWVZHSY-TZOSFIHFSA-N. The full InChI is InChI=1S/C32H48F2N2O6/c1-30(2,3)42-24(38)17-20-11-9-15-32(33,34)14-8-6-7-10-19(27(39)28(40)35-21-12-13-21)16-23(37)26-25-22(31(25,4)5)18-36(26)29(20)41/h19-22,25-26H,6-18H2,1-5H3,(H,35,40)/t19-,20-,22+,25+,26-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 594.74 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,13R,16S,17R,19S)-13-[2-(cyclopropylamino)-2-oxoacetyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).