tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

C33H49NO7 — CID 58311112

IUPACtert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCC(=O)CC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C33H49NO7/c1-7-8-15-25(36)30(39)21-13-11-9-10-12-14-23(35)17-16-22(19-27(38)41-32(2,3)4)31(40)34-20-24-28(33(24,5)6)29(34)26(37)18-21/h7,21-22,24,28-29H,1,8-20H2,2-6H3/t21-,22-,24+,28+,29-/m1/s1
InChIKeyICJZWOBWRLDLNI-MWBZIFCFSA-N
MW571.76 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate

tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (PubChem CID 58311112) has the molecular formula C33H49NO7 and a molecular weight of 571.76 g/mol. Its IUPAC name is tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
PubChem CID58311112
Molecular FormulaC33H49NO7
Molecular Weight571.76 g/mol
Exact Mass571.35
IUPAC Nametert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCC(=O)CC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C33H49NO7/c1-7-8-15-25(36)30(39)21-13-11-9-10-12-14-23(35)17-16-22(19-27(38)41-32(2,3)4)31(40)34-20-24-28(33(24,5)6)29(34)26(37)18-21/h7,21-22,24,28-29H,1,8-20H2,2-6H3/t21-,22-,24+,28+,29-/m1/s1
InChIKeyICJZWOBWRLDLNI-MWBZIFCFSA-N
XLogP5.20
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 55.20
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58262883
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
3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
CID 58262657
tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate
CID 58263059
(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58310996
methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
CID 58311043
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311059
methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
CID 58311090
tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate (CID 58311112) is tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-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)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is C=CCCC(=O)C(=O)[C@@H]1CCCCCCC(=O)CC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
The InChIKey is ICJZWOBWRLDLNI-MWBZIFCFSA-N. The full InChI is InChI=1S/C33H49NO7/c1-7-8-15-25(36)30(39)21-13-11-9-10-12-14-23(35)17-16-22(19-27(38)41-32(2,3)4)31(40)34-20-24-28(33(24,5)6)29(34)26(37)18-21/h7,21-22,24,28-29H,1,8-20H2,2-6H3/t21-,22-,24+,28+,29-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate?
tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate has a molecular weight of 571.76 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate is sourced from PubChem (CID 58311112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).