[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate

C32H48N2O7 — CID 168720438

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 168720438) has the molecular formula C32H48N2O7 and a molecular weight of 572.74 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate
• PubChem CID: 168720438
• Molecular Formula: C32H48N2O7
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.35
• IUPAC Name: [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate
• SMILES: O=C(NCCCOCCOCCOCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OCC1[C@H]2CCC#CCC[C@@H]12
• InChI: InChI=1S/C32H48N2O7/c35-31(40-23-29-25-11-5-1-2-6-12-26(25)29)33-15-9-17-37-19-21-39-22-20-38-18-10-16-34-32(36)41-24-30-27-13-7-3-4-8-14-28(27)30/h25-30H,5-24H2,(H,33,35)(H,34,36)/t25-,26+,27-,28+,29?,30?
• InChIKey: OFMSRCQFNRNUIL-QHNOGPKKSA-N
• XLogP: 4.15
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate (CID 168720438) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate.

What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate is O=C(NCCCOCCOCCOCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OCC1[C@H]2CCC#CCC[C@@H]12.

What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The InChIKey is OFMSRCQFNRNUIL-QHNOGPKKSA-N. The full InChI is InChI=1S/C32H48N2O7/c35-31(40-23-29-25-11-5-1-2-6-12-26(25)29)33-15-9-17-37-19-21-39-22-20-38-18-10-16-34-32(36)41-24-30-27-13-7-3-4-8-14-28(27)30/h25-30H,5-24H2,(H,33,35)(H,34,36)/t25-,26+,27-,28+,29?,30?.

What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate?

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 572.74 g/mol, XLogP of 4.15, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 168720438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).