benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate

C25H33N3O5 — CID 155759987

IUPACbenzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OC(C2CC2)CCC/C=C\CCCC(=O)N/C1=N/C(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O5/c1-28-17-23(30)33-21(20-15-16-20)13-9-4-2-3-5-10-14-22(29)26-24(28)27-25(31)32-18-19-11-7-6-8-12-19/h2-3,6-8,11-12,20-21H,4-5,9-10,13-18H2,1H3,(H,26,27,29,31)/b3-2-/i1D3
InChIKeyNECYUILGXKSQMD-CZENPIIFSA-N
MW458.57 g/mol
LogP3.96
Rot. Bonds4

About benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate

benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate (PubChem CID 155759987) has the molecular formula C25H33N3O5 and a molecular weight of 458.57 g/mol. Its IUPAC name is benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate
PubChem CID155759987
Molecular FormulaC25H33N3O5
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Namebenzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OC(C2CC2)CCC/C=C\CCCC(=O)N/C1=N/C(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O5/c1-28-17-23(30)33-21(20-15-16-20)13-9-4-2-3-5-10-14-22(29)26-24(28)27-25(31)32-18-19-11-7-6-8-12-19/h2-3,6-8,11-12,20-21H,4-5,9-10,13-18H2,1H3,(H,26,27,29,31)/b3-2-/i1D3
InChIKeyNECYUILGXKSQMD-CZENPIIFSA-N
XLogP3.96
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate with MolForge

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Related Compounds

benzyl (NZ)-N-[(14E)-5,10-dioxo-7-(trideuteriomethyl)-4-oxa-7,9-diazaspiro[2.15]octadec-14-en-8-ylidene]carbamate
CID 155760058
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-[(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
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 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
tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate
CID 155759956
tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate
CID 156632454
benzyl carbamate;piperidine-2,6-dione
CID 174491425
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate
CID 173285947
ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate
CID 173467653
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate (CID 155759987) is benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate is [2H]C([2H])([2H])N1CC(=O)OC(C2CC2)CCC/C=C\CCCC(=O)N/C1=N/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate?
The InChIKey is NECYUILGXKSQMD-CZENPIIFSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-28-17-23(30)33-21(20-15-16-20)13-9-4-2-3-5-10-14-22(29)26-24(28)27-25(31)32-18-19-11-7-6-8-12-19/h2-3,6-8,11-12,20-21H,4-5,9-10,13-18H2,1H3,(H,26,27,29,31)/b3-2-/i1D3.
What are the key properties of benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate?
benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate has a molecular weight of 458.57 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate is sourced from PubChem (CID 155759987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).