[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C29H46N4O7S — CID 99737346

About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 99737346) has the molecular formula C29H46N4O7S and a molecular weight of 594.78 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 99737346
• Molecular Formula: C29H46N4O7S
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.31
• IUPAC Name: [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
• InChI: InChI=1S/C29H46N4O7S/c34-26(10-6-5-9-25-27-24(20-41-25)32-28(35)33-27)30-11-13-37-15-17-39-18-16-38-14-12-31-29(36)40-19-23-21-7-3-1-2-4-8-22(21)23/h21-25,27H,3-20H2,(H,30,34)(H,31,36)(H2,32,33,35)/t21-,22+,23?,24-,25-,27-/m1/s1
• InChIKey: LZIHJLCCQAFQSO-CQKTYAEGSA-N
• XLogP: 2.04
• TPSA: 136.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 99737346) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.

What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is LZIHJLCCQAFQSO-CQKTYAEGSA-N. The full InChI is InChI=1S/C29H46N4O7S/c34-26(10-6-5-9-25-27-24(20-41-25)32-28(35)33-27)30-11-13-37-15-17-39-18-16-38-14-12-31-29(36)40-19-23-21-7-3-1-2-4-8-22(21)23/h21-25,27H,3-20H2,(H,30,34)(H,31,36)(H2,32,33,35)/t21-,22+,23?,24-,25-,27-/m1/s1.

What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 594.78 g/mol, XLogP of 2.04, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 99737346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).