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

C28H40N2O6 — CID 98813933

IUPAC[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(NCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C28H40N2O6/c31-27(35-19-25-21-9-5-1-2-6-10-22(21)25)29-13-15-33-17-18-34-16-14-30-28(32)36-20-26-23-11-7-3-4-8-12-24(23)26/h21-26H,5-20H2,(H,29,31)(H,30,32)/t21-,22+,23-,24+,25?,26?
InChIKeyNISHVKOYJUQOBR-ICFBRBJFSA-N
MW500.64 g/mol
LogP3.35
Rot. Bonds13

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

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 98813933) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID98813933
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(NCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C28H40N2O6/c31-27(35-19-25-21-9-5-1-2-6-10-22(21)25)29-13-15-33-17-18-34-16-14-30-28(32)36-20-26-23-11-7-3-4-8-12-24(23)26/h21-26H,5-20H2,(H,29,31)(H,30,32)/t21-,22+,23-,24+,25?,26?
InChIKeyNISHVKOYJUQOBR-ICFBRBJFSA-N
XLogP3.35
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate (CID 98813933) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate is O=C(NCCOCCOCCNC(=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-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is NISHVKOYJUQOBR-ICFBRBJFSA-N. The full InChI is InChI=1S/C28H40N2O6/c31-27(35-19-25-21-9-5-1-2-6-10-22(21)25)29-13-15-33-17-18-34-16-14-30-28(32)36-20-26-23-11-7-3-4-8-12-24(23)26/h21-26H,5-20H2,(H,29,31)(H,30,32)/t21-,22+,23-,24+,25?,26?.
What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate?
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 500.64 g/mol, XLogP of 3.35, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 98813933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).