tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate

C20H33N3O5 — CID 155759924

IUPACtert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OCCCC/C=C\CCCCC(=O)N/C1=N/C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O5/c1-20(2,3)28-19(26)22-18-21-16(24)13-11-9-7-5-6-8-10-12-14-27-17(25)15-23(18)4/h5-6H,7-15H2,1-4H3,(H,21,22,24,26)/b6-5-/i4D3
InChIKeyOVVWHZMBXOYSRI-DIEJGQGKSA-N
MW398.52 g/mol
LogP3.17
Rot. Bonds1

About tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate

tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate (PubChem CID 155759924) has the molecular formula C20H33N3O5 and a molecular weight of 398.52 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
PubChem CID155759924
Molecular FormulaC20H33N3O5
Molecular Weight398.52 g/mol
Exact Mass398.26
IUPAC Nametert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OCCCC/C=C\CCCCC(=O)N/C1=N/C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O5/c1-20(2,3)28-19(26)22-18-21-16(24)13-11-9-7-5-6-8-10-12-14-27-17(25)15-23(18)4/h5-6H,7-15H2,1-4H3,(H,21,22,24,26)/b6-5-/i4D3
InChIKeyOVVWHZMBXOYSRI-DIEJGQGKSA-N
XLogP3.17
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.17
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate (CID 155759924) is tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate is [2H]C([2H])([2H])N1CC(=O)OCCCC/C=C\CCCCC(=O)N/C1=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate?
The InChIKey is OVVWHZMBXOYSRI-DIEJGQGKSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-20(2,3)28-19(26)22-18-21-16(24)13-11-9-7-5-6-8-10-12-14-27-17(25)15-23(18)4/h5-6H,7-15H2,1-4H3,(H,21,22,24,26)/b6-5-/i4D3.
What are the key properties of tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate?
tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate has a molecular weight of 398.52 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate is sourced from PubChem (CID 155759924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).