tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate

C21H35N3O5 — CID 172736870

IUPACtert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)O[C@H](C)CCC/C=C/CCCCC(=O)NC1=NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O5/c1-16-13-11-9-7-6-8-10-12-14-17(25)22-19(24(5)15-18(26)28-16)23-20(27)29-21(2,3)4/h6-7,16H,8-15H2,1-5H3,(H,22,23,25,27)/b7-6+/t16-/m1/s1/i5D3
InChIKeyIOEWDKVBRLPGAT-IGWDUONZSA-N
MW412.55 g/mol
LogP3.56
Rot. Bonds1

About tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate

tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate (PubChem CID 172736870) has the molecular formula C21H35N3O5 and a molecular weight of 412.55 g/mol. Its IUPAC name is tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
PubChem CID172736870
Molecular FormulaC21H35N3O5
Molecular Weight412.55 g/mol
Exact Mass412.28
IUPAC Nametert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1CC(=O)O[C@H](C)CCC/C=C/CCCCC(=O)NC1=NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O5/c1-16-13-11-9-7-6-8-10-12-14-17(25)22-19(24(5)15-18(26)28-16)23-20(27)29-21(2,3)4/h6-7,16H,8-15H2,1-5H3,(H,22,23,25,27)/b7-6+/t16-/m1/s1/i5D3
InChIKeyIOEWDKVBRLPGAT-IGWDUONZSA-N
XLogP3.56
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.56
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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Related Compounds

tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate
CID 174112993
tert-butyl (NZ)-N-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
CID 155759924
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 (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate
CID 155759956
[(11E)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamic acid
CID 155163426
benzyl (NZ)-N-[(11Z)-16-cyclopropyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadec-11-en-5-ylidene]carbamate
CID 155759987
tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate
CID 172771476
benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate
CID 155760079
tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate
CID 139392415
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate?
The IUPAC name of tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate (CID 172736870) is tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate is [2H]C([2H])([2H])N1CC(=O)O[C@H](C)CCC/C=C/CCCCC(=O)NC1=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate?
The InChIKey is IOEWDKVBRLPGAT-IGWDUONZSA-N. The full InChI is InChI=1S/C21H35N3O5/c1-16-13-11-9-7-6-8-10-12-14-17(25)22-19(24(5)15-18(26)28-16)23-20(27)29-21(2,3)4/h6-7,16H,8-15H2,1-5H3,(H,22,23,25,27)/b7-6+/t16-/m1/s1/i5D3.
What are the key properties of tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate?
tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate has a molecular weight of 412.55 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate is sourced from PubChem (CID 172736870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).