[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate

C26H37N3O4 — CID 168801078

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate (PubChem CID 168801078) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
• PubChem CID: 168801078
• Molecular Formula: C26H37N3O4
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.28
• IUPAC Name: [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
• SMILES: O=C(NCCNCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OCC1[C@H]2CCC#CCC[C@@H]12
• InChI: InChI=1S/C26H37N3O4/c30-25(32-17-23-19-9-5-1-2-6-10-20(19)23)28-15-13-27-14-16-29-26(31)33-18-24-21-11-7-3-4-8-12-22(21)24/h19-24,27H,5-18H2,(H,28,30)(H,29,31)/t19-,20+,21-,22+,23?,24?
• InChIKey: FWTXWTNRJCQMSO-QVGYUHCVSA-N
• XLogP: 2.91
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate?

The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate (CID 168801078) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate.

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

The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate is O=C(NCCNCCNC(=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-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate?

The InChIKey is FWTXWTNRJCQMSO-QVGYUHCVSA-N. The full InChI is InChI=1S/C26H37N3O4/c30-25(32-17-23-19-9-5-1-2-6-10-20(19)23)28-15-13-27-14-16-29-26(31)33-18-24-21-11-7-3-4-8-12-22(21)24/h19-24,27H,5-18H2,(H,28,30)(H,29,31)/t19-,20+,21-,22+,23?,24?.

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

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate has a molecular weight of 455.60 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate is sourced from PubChem (CID 168801078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).