2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate

C33H47NO10 — CID 155646072

About 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate

2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate (PubChem CID 155646072) has the molecular formula C33H47NO10 and a molecular weight of 617.74 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
• PubChem CID: 155646072
• Molecular Formula: C33H47NO10
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.32
• IUPAC Name: 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
• SMILES: O=C(CCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OCCOCCOCCOCCOC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
• InChI: InChI=1S/C33H47NO10/c35-31(13-14-34-32(36)43-23-29-25-9-5-1-2-6-10-26(25)29)41-21-19-39-17-15-38-16-18-40-20-22-42-33(37)44-24-30-27-11-7-3-4-8-12-28(27)30/h25-30H,5-24H2,(H,34,36)/t25-,26+,27-,28+,29?,30?
• InChIKey: GGWLHGLBBNKTBJ-QHNOGPKKSA-N
• XLogP: 3.73
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate?

The IUPAC name of 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate (CID 155646072) is 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate.

What is the SMILES notation for 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate?

The canonical SMILES for 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate is O=C(CCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OCCOCCOCCOCCOC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.

What is the InChIKey of 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate?

The InChIKey is GGWLHGLBBNKTBJ-QHNOGPKKSA-N. The full InChI is InChI=1S/C33H47NO10/c35-31(13-14-34-32(36)43-23-29-25-9-5-1-2-6-10-26(25)29)41-21-19-39-17-15-38-16-18-40-20-22-42-33(37)44-24-30-27-11-7-3-4-8-12-28(27)30/h25-30H,5-24H2,(H,34,36)/t25-,26+,27-,28+,29?,30?.

What are the key properties of 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate?

2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate has a molecular weight of 617.74 g/mol, XLogP of 3.73, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate is sourced from PubChem (CID 155646072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).