tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate

C22H37N3O5 — CID 174112993

IUPACtert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate
SMILESCC1C/C=C/CCCCCCCC(=O)NC(=NC(=O)OC(C)(C)C)N(C)CC(=O)O1
InChIInChI=1S/C22H37N3O5/c1-17-14-12-10-8-6-7-9-11-13-15-18(26)23-20(25(5)16-19(27)29-17)24-21(28)30-22(2,3)4/h10,12,17H,6-9,11,13-16H2,1-5H3,(H,23,24,26,28)/b12-10+
InChIKeyRTSYUMKHWATTGX-ZRDIBKRKSA-N
MW423.55 g/mol
LogP3.95
Rot. Bonds

About tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate

tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate (PubChem CID 174112993) has the molecular formula C22H37N3O5 and a molecular weight of 423.55 g/mol. Its IUPAC name is tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate
PubChem CID174112993
Molecular FormulaC22H37N3O5
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Nametert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate
SMILESCC1C/C=C/CCCCCCCC(=O)NC(=NC(=O)OC(C)(C)C)N(C)CC(=O)O1
InChIInChI=1S/C22H37N3O5/c1-17-14-12-10-8-6-7-9-11-13-15-18(26)23-20(25(5)16-19(27)29-17)24-21(28)30-22(2,3)4/h10,12,17H,6-9,11,13-16H2,1-5H3,(H,23,24,26,28)/b12-10+
InChIKeyRTSYUMKHWATTGX-ZRDIBKRKSA-N
XLogP3.95
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
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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Related Compounds

tert-butyl N-[(12E,17R)-17-methyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
CID 172736870
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-[(12Z)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadec-12-en-5-ylidene]carbamate
CID 155759924
tert-butyl (NZ)-N-[(11E)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate
CID 155759956
tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate
CID 139392415
tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate
CID 172771476
(9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one
CID 122213338
(4Z)-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10583234
benzyl (NZ)-N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate
CID 155760079
[(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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate?
The IUPAC name of tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate (CID 174112993) is tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate is CC1C/C=C/CCCCCCCC(=O)NC(=NC(=O)OC(C)(C)C)N(C)CC(=O)O1.
What is the InChIKey of tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate?
The InChIKey is RTSYUMKHWATTGX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H37N3O5/c1-17-14-12-10-8-6-7-9-11-13-15-18(26)23-20(25(5)16-19(27)29-17)24-21(28)30-22(2,3)4/h10,12,17H,6-9,11,13-16H2,1-5H3,(H,23,24,26,28)/b12-10+.
What are the key properties of tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate?
tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate has a molecular weight of 423.55 g/mol, XLogP of 3.95, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(15E)-4,18-dimethyl-2,7-dioxo-1-oxa-4,6-diazacyclooctadec-15-en-5-ylidene]carbamate is sourced from PubChem (CID 174112993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).