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

C33H49F2NO6 — CID 58311277

IUPACtert-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
SMILESCC(C)(C)OC(=O)C[C@H]1CCCC(F)(F)CCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C33H49F2NO6/c1-31(2,3)42-26(39)18-22-11-9-15-33(34,35)14-8-6-7-10-21(29(40)25(38)16-20-12-13-20)17-24(37)28-27-23(32(27,4)5)19-36(28)30(22)41/h20-23,27-28H,6-19H2,1-5H3/t21-,22-,23+,27+,28-/m1/s1
InChIKeyFXVMDHRZCQJHKV-JELZZTTISA-N
MW593.75 g/mol
LogP6.10
Rot. Bonds6

About 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

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 (PubChem CID 58311277) has the molecular formula C33H49F2NO6 and a molecular weight of 593.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58311277
Molecular FormulaC33H49F2NO6
Molecular Weight593.75 g/mol
Exact Mass593.35
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C[C@H]1CCCC(F)(F)CCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C33H49F2NO6/c1-31(2,3)42-26(39)18-22-11-9-15-33(34,35)14-8-6-7-10-21(29(40)25(38)16-20-12-13-20)17-24(37)28-27-23(32(27,4)5)19-36(28)30(22)41/h20-23,27-28H,6-19H2,1-5H3/t21-,22-,23+,27+,28-/m1/s1
InChIKeyFXVMDHRZCQJHKV-JELZZTTISA-N
XLogP6.10
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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-[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
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
tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate
CID 157763673
tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate
CID 159210989

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H]1CCCC(F)(F)CCCCC[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 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?
The InChIKey is FXVMDHRZCQJHKV-JELZZTTISA-N. The full InChI is InChI=1S/C33H49F2NO6/c1-31(2,3)42-26(39)18-22-11-9-15-33(34,35)14-8-6-7-10-21(29(40)25(38)16-20-12-13-20)17-24(37)28-27-23(32(27,4)5)19-36(28)30(22)41/h20-23,27-28H,6-19H2,1-5H3/t21-,22-,23+,27+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 593.75 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 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-(3-cyclopropyl-2-oxopropanoyl)-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 58311277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).