tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate

C22H37N3O5 — CID 156632454

IUPACtert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OC(CC)/C=C\CCCCCCCC(=O)N/C1=N/C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O5/c1-6-17-14-12-10-8-7-9-11-13-15-18(26)23-20(25(5)16-19(27)29-17)24-21(28)30-22(2,3)4/h12,14,17H,6-11,13,15-16H2,1-5H3,(H,23,24,26,28)/b14-12-/i5D3
InChIKeyMVCLBRXZIIVPNS-DTDHJPGMSA-N
MW426.57 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate

tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate (PubChem CID 156632454) has the molecular formula C22H37N3O5 and a molecular weight of 426.57 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate
PubChem CID156632454
Molecular FormulaC22H37N3O5
Molecular Weight426.57 g/mol
Exact Mass426.29
IUPAC Nametert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)OC(CC)/C=C\CCCCCCCC(=O)N/C1=N/C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O5/c1-6-17-14-12-10-8-7-9-11-13-15-18(26)23-20(25(5)16-19(27)29-17)24-21(28)30-22(2,3)4/h12,14,17H,6-11,13,15-16H2,1-5H3,(H,23,24,26,28)/b14-12-/i5D3
InChIKeyMVCLBRXZIIVPNS-DTDHJPGMSA-N
XLogP3.95
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.95
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-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate (CID 156632454) is tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate is [2H]C([2H])([2H])N1CC(=O)OC(CC)/C=C\CCCCCCCC(=O)N/C1=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate?
The InChIKey is MVCLBRXZIIVPNS-DTDHJPGMSA-N. The full InChI is InChI=1S/C22H37N3O5/c1-6-17-14-12-10-8-7-9-11-13-15-18(26)23-20(25(5)16-19(27)29-17)24-21(28)30-22(2,3)4/h12,14,17H,6-11,13,15-16H2,1-5H3,(H,23,24,26,28)/b14-12-/i5D3.
What are the key properties of tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate?
tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate has a molecular weight of 426.57 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[(15Z)-17-ethyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-15-en-5-ylidene]carbamate is sourced from PubChem (CID 156632454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).