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

C44H71N6O8- — CID 165023931

About 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

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 (PubChem CID 165023931) has the molecular formula C44H71N6O8- and a molecular weight of 818.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165023931
• Molecular Formula: C44H71N6O8-
• Molecular Weight: 818.12 g/mol
• Exact Mass: 817.57
• IUPAC Name: 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
• SMILES: C.C.[2H]C([2H])([2H])N1CC(=O)OC(CCCC)C/C=C/CCCC(=O)NC1=NC(=O)OCc1ccccc1.[C-]#C.[H]/N=C1\NC(=O)CCCCCCC(CCCC)OC(=O)CN1C([2H])([2H])[2H]
• InChI: InChI=1S/C24H33N3O5.C16H29N3O3.C2H.2CH4/c1-3-4-14-20-15-10-5-6-11-16-21(28)25-23(27(2)17-22(29)32-20)26-24(30)31-18-19-12-8-7-9-13-19;1-3-4-9-13-10-7-5-6-8-11-14(20)18-16(17)19(2)12-15(21)22-13;1-2;;/h5,7-10,12-13,20H,3-4,6,11,14-18H2,1-2H3,(H,25,26,28,30);13H,3-12H2,1-2H3,(H2,17,18,20);1H;2*1H4/q;;-1;;/b10-5+;;;;/i2*2D3
• InChIKey: LOWVDILDDXQQPE-CPSIYSLBSA-N
• XLogP: 7.86
• TPSA: 179.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.12
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.[2H]C([2H])([2H])N1CC(=O)OC(CCCC)C/C=C/CCCC(=O)NC1=NC(=O)OCc1ccccc1.[C-]#C.[H]/N=C1\NC(=O)CCCCCCC(CCCC)OC(=O)CN1C([2H])([2H])[2H].

What is the InChIKey of 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?

The InChIKey is LOWVDILDDXQQPE-CPSIYSLBSA-N. The full InChI is InChI=1S/C24H33N3O5.C16H29N3O3.C2H.2CH4/c1-3-4-14-20-15-10-5-6-11-16-21(28)25-23(27(2)17-22(29)32-20)26-24(30)31-18-19-12-8-7-9-13-19;1-3-4-9-13-10-7-5-6-8-11-14(20)18-16(17)19(2)12-15(21)22-13;1-2;;/h5,7-10,12-13,20H,3-4,6,11,14-18H2,1-2H3,(H,25,26,28,30);13H,3-12H2,1-2H3,(H2,17,18,20);1H;2*1H4/q;;-1;;/b10-5+;;;;/i2*2D3;;;.

What are the key properties of 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?

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 has a molecular weight of 818.12 g/mol, XLogP of 7.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165023931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).