benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten

C41H66N6O8W — CID 158375750

IUPACbenzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten
SMILESC.[2H]C([2H])([2H])N1CC(=O)OC(CCC)C/C=C/CCCCC(=O)NC1=NC(=O)OCc1ccccc1.[H]/N=C1\NC(=O)CCCCCCCC(CCC)OC(=O)CN1C([2H])([2H])[2H].[W]
InChIInChI=1S/C24H33N3O5.C16H29N3O3.CH4.W/c1-3-12-20-15-10-5-4-6-11-16-21(28)25-23(27(2)17-22(29)32-20)26-24(30)31-18-19-13-8-7-9-14-19;1-3-9-13-10-7-5-4-6-8-11-14(20)18-16(17)19(2)12-15(21)22-13;;/h5,7-10,13-14,20H,3-4,6,11-12,15-18H2,1-2H3,(H,25,26,28,30);13H,3-12H2,1-2H3,(H2,17,18,20);1H4;/b10-5+;;;/i2*2D3;;
InChIKeyYUDJMTHFAFPDEC-UUYSIGDLSA-N
MW960.89 g/mol
LogP7.02
Rot. Bonds8

About benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten

benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten (PubChem CID 158375750) has the molecular formula C41H66N6O8W and a molecular weight of 960.89 g/mol. Its IUPAC name is benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten.

Molecular Properties

Compound Namebenzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten
PubChem CID158375750
Molecular FormulaC41H66N6O8W
Molecular Weight960.89 g/mol
Exact Mass960.48
IUPAC Namebenzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten
SMILESC.[2H]C([2H])([2H])N1CC(=O)OC(CCC)C/C=C/CCCCC(=O)NC1=NC(=O)OCc1ccccc1.[H]/N=C1\NC(=O)CCCCCCCC(CCC)OC(=O)CN1C([2H])([2H])[2H].[W]
InChIInChI=1S/C24H33N3O5.C16H29N3O3.CH4.W/c1-3-12-20-15-10-5-4-6-11-16-21(28)25-23(27(2)17-22(29)32-20)26-24(30)31-18-19-13-8-7-9-14-19;1-3-9-13-10-7-5-4-6-8-11-14(20)18-16(17)19(2)12-15(21)22-13;;/h5,7-10,13-14,20H,3-4,6,11-12,15-18H2,1-2H3,(H,25,26,28,30);13H,3-12H2,1-2H3,(H2,17,18,20);1H4;/b10-5+;;;/i2*2D3;;
InChIKeyYUDJMTHFAFPDEC-UUYSIGDLSA-N
XLogP7.02
TPSA179.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.89
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten with MolForge

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Related Compounds

benzyl N-[(11E)-14-butyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate;14-butyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradecane-2,7-dione;ethyne;methane
CID 165023931
benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate
CID 155760079
benzyl N-[(10E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridec-10-en-5-ylidene]carbamate;5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotridecane-2,7-dione
CID 165004061
benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate
CID 155759987
benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate
CID 155760058
17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione
CID 155760101
5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione
CID 155759984
5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
CID 155163343
tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
CID 172736870
[(11E)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamic acid
CID 155163426
tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate
CID 156632454
tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate
CID 174112993

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten?
The IUPAC name of benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten (CID 158375750) is benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten.
What is the SMILES notation for benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten?
The canonical SMILES for benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten is C.[2H]C([2H])([2H])N1CC(=O)OC(CCC)C/C=C/CCCCC(=O)NC1=NC(=O)OCc1ccccc1.[H]/N=C1\NC(=O)CCCCCCCC(CCC)OC(=O)CN1C([2H])([2H])[2H].[W].
What is the InChIKey of benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten?
The InChIKey is YUDJMTHFAFPDEC-UUYSIGDLSA-N. The full InChI is InChI=1S/C24H33N3O5.C16H29N3O3.CH4.W/c1-3-12-20-15-10-5-4-6-11-16-21(28)25-23(27(2)17-22(29)32-20)26-24(30)31-18-19-13-8-7-9-14-19;1-3-9-13-10-7-5-4-6-8-11-14(20)18-16(17)19(2)12-15(21)22-13;;/h5,7-10,13-14,20H,3-4,6,11-12,15-18H2,1-2H3,(H,25,26,28,30);13H,3-12H2,1-2H3,(H2,17,18,20);1H4;/b10-5+;;;/i2*2D3;;.
What are the key properties of benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten?
benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten has a molecular weight of 960.89 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten is sourced from PubChem (CID 158375750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).