methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate

C23H36N2O6 — CID 58311256

IUPACmethyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C23H36N2O6/c1-14-8-7-11-31-22(29)24-10-6-5-9-15(21(28)30-4)12-17(26)19-18-16(23(18,2)3)13-25(19)20(14)27/h14-16,18-19H,5-13H2,1-4H3,(H,24,29)/t14-,15+,16-,18-,19+/m0/s1
InChIKeyJABAEUZVGKETAS-JZFYCYHFSA-N
MW436.55 g/mol
LogP2.54
Rot. Bonds1

About methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate

methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate (PubChem CID 58311256) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate.

Molecular Properties

Compound Namemethyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate
PubChem CID58311256
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Namemethyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate
SMILESCOC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C23H36N2O6/c1-14-8-7-11-31-22(29)24-10-6-5-9-15(21(28)30-4)12-17(26)19-18-16(23(18,2)3)13-25(19)20(14)27/h14-16,18-19H,5-13H2,1-4H3,(H,24,29)/t14-,15+,16-,18-,19+/m0/s1
InChIKeyJABAEUZVGKETAS-JZFYCYHFSA-N
XLogP2.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate with MolForge

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Related Compounds

methyl (3S,14R,17S)-3,19,19-trimethyl-16-methylidene-2-oxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
CID 58311423
(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311347
2-hydroxy-2-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311438
tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate
CID 58311380
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohexanoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311103
methyl 6-[(5R)-2-oxo-1,3-oxazocan-5-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 126581679
N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanamide;methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-en-14-yl]pentanoate
CID 162021501
N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58311362
2-[(3S,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 58311210
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-3-[2-oxo-3-[1-(pyrrolidin-1-ylsulfonylmethyl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311200
methyl (1S,4S,6S,10R,15S,19S,21R)-15-(3,3-dimethylbutanoylamino)-20,20-dimethyl-2,7,16-trioxo-3,8,17-triazatetracyclo[15.4.0.06,10.019,21]henicosane-4-carboxylate
CID 172579701
N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58311315

Frequently Asked Questions

What is the IUPAC name of methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
The IUPAC name of methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate (CID 58311256) is methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate.
What is the SMILES notation for methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
The canonical SMILES for methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate is COC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
The InChIKey is JABAEUZVGKETAS-JZFYCYHFSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-14-8-7-11-31-22(29)24-10-6-5-9-15(21(28)30-4)12-17(26)19-18-16(23(18,2)3)13-25(19)20(14)27/h14-16,18-19H,5-13H2,1-4H3,(H,24,29)/t14-,15+,16-,18-,19+/m0/s1.
What are the key properties of methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate?
methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate is sourced from PubChem (CID 58311256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).