[2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate

C64H99N7O19Si — CID 159602918

About [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate

[2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate (PubChem CID 159602918) has the molecular formula C64H99N7O19Si and a molecular weight of 1300.62 g/mol. Its IUPAC name is [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate.

Molecular Properties

• Compound Name: [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
• PubChem CID: 159602918
• Molecular Formula: C64H99N7O19Si
• Molecular Weight: 1300.62 g/mol
• Exact Mass: 1299.68
• IUPAC Name: [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
• SMILES: [3H]CCNCCCCC(CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)NC(COC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O[Si](C)(C)C(C)(C)C)cc1c2CC)C(C)C
• InChI: InChI=1S/C64H99N7O19Si/c1-10-50-51-38-49(90-91(8,9)64(5,6)7)17-18-55(51)68-58-53(50)40-71-57(58)39-52-54(61(71)75)43-87-62(76)59(52)89-63(77)88-44-56(45(3)4)69-60(74)46(15-12-13-19-66-11-2)37-48(73)42-86-41-47(72)16-14-21-78-23-25-80-27-29-82-31-33-84-35-36-85-34-32-83-30-28-81-26-24-79-22-20-67-70-65/h17-18,38-39,45-46,56,59,66H,10-16,19-37,40-44H2,1-9H3,(H,69,74)/i2T
• InChIKey: JVEZVZPQJJANBI-FUPOQFPWSA-N
• XLogP: 7.93
• TPSA: 313.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 50
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.62
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

The IUPAC name of [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate (CID 159602918) is [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate.

What is the SMILES notation for [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

The canonical SMILES for [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate is [3H]CCNCCCCC(CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)NC(COC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O[Si](C)(C)C(C)(C)C)cc1c2CC)C(C)C.

What is the InChIKey of [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

The InChIKey is JVEZVZPQJJANBI-FUPOQFPWSA-N. The full InChI is InChI=1S/C64H99N7O19Si/c1-10-50-51-38-49(90-91(8,9)64(5,6)7)17-18-55(51)68-58-53(50)40-71-57(58)39-52-54(61(71)75)43-87-62(76)59(52)89-63(77)88-44-56(45(3)4)69-60(74)46(15-12-13-19-66-11-2)37-48(73)42-86-41-47(72)16-14-21-78-23-25-80-27-29-82-31-33-84-35-36-85-34-32-83-30-28-81-26-24-79-22-20-67-70-65/h17-18,38-39,45-46,56,59,66H,10-16,19-37,40-44H2,1-9H3,(H,69,74)/i2T.

What are the key properties of [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

[2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate has a molecular weight of 1300.62 g/mol, XLogP of 7.93, 50 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]-3-methylbutyl] [7-[tert-butyl(dimethyl)silyl]oxy-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate is sourced from PubChem (CID 159602918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).