[(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate

C32H55N7O8 — CID 89433372

About [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate

[(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate (PubChem CID 89433372) has the molecular formula C32H55N7O8 and a molecular weight of 667.84 g/mol. Its IUPAC name is [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate
• PubChem CID: 89433372
• Molecular Formula: C32H55N7O8
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.42
• IUPAC Name: [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate
• SMILES: [3H]CCOCCNC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3CCOCCOCCOCCNC(=O)CCCC[C@H]3NC(=O)N[C@H]3C)CC[C@@H]21
• InChI: InChI=1S/C32H55N7O8/c1-3-43-15-13-34-32(42)47-22-26-24-8-10-28-29(11-9-25(24)26)39(38-37-28)14-17-45-19-21-46-20-18-44-16-12-33-30(40)7-5-4-6-27-23(2)35-31(41)36-27/h23-27H,3-22H2,1-2H3,(H,33,40)(H,34,42)(H2,35,36,41)/t23-,24-,25+,26-,27+/m0/s1/i1T
• InChIKey: RIHTUHJCOWEDQB-CUXIPZSRSA-N
• XLogP: 1.58
• TPSA: 176.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate?

The IUPAC name of [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate (CID 89433372) is [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate.

What is the SMILES notation for [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate?

The canonical SMILES for [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate is [3H]CCOCCNC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3CCOCCOCCOCCNC(=O)CCCC[C@H]3NC(=O)N[C@H]3C)CC[C@@H]21.

What is the InChIKey of [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate?

The InChIKey is RIHTUHJCOWEDQB-CUXIPZSRSA-N. The full InChI is InChI=1S/C32H55N7O8/c1-3-43-15-13-34-32(42)47-22-26-24-8-10-28-29(11-9-25(24)26)39(38-37-28)14-17-45-19-21-46-20-18-44-16-12-33-30(40)7-5-4-6-27-23(2)35-31(41)36-27/h23-27H,3-22H2,1-2H3,(H,33,40)(H,34,42)(H2,35,36,41)/t23-,24-,25+,26-,27+/m0/s1/i1T.

What are the key properties of [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate?

[(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate has a molecular weight of 667.84 g/mol, XLogP of 1.58, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R,6S)-12-[2-[2-[2-[2-[5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate is sourced from PubChem (CID 89433372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).