[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C41H56Br4N6O9 — CID 170027487

IUPAC[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(NCCOCCOCCOCCOCCNC(=O)C(CNC(=O)c1cc(CBr)nc(CBr)c1)CNC(=O)c1cc(CBr)nc(CBr)c1)OCC1C2CC/C=C\CCC21
InChIInChI=1S/C41H56Br4N6O9/c42-21-31-17-28(18-32(22-43)50-31)38(52)48-25-30(26-49-39(53)29-19-33(23-44)51-34(20-29)24-45)40(54)46-7-9-56-11-13-58-15-16-59-14-12-57-10-8-47-41(55)60-27-37-35-5-3-1-2-4-6-36(35)37/h1-2,17-20,30,35-37H,3-16,21-27H2,(H,46,54)(H,47,55)(H,48,52)(H,49,53)/b2-1-
InChIKeyFVTACEXECRGICD-UPHRSURJSA-N
MW1096.55 g/mol
LogP5.73
Rot. Bonds28

About [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 170027487) has the molecular formula C41H56Br4N6O9 and a molecular weight of 1096.55 g/mol. Its IUPAC name is [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID170027487
Molecular FormulaC41H56Br4N6O9
Molecular Weight1096.55 g/mol
Exact Mass1092.08
IUPAC Name[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(NCCOCCOCCOCCOCCNC(=O)C(CNC(=O)c1cc(CBr)nc(CBr)c1)CNC(=O)c1cc(CBr)nc(CBr)c1)OCC1C2CC/C=C\CCC21
InChIInChI=1S/C41H56Br4N6O9/c42-21-31-17-28(18-32(22-43)50-31)38(52)48-25-30(26-49-39(53)29-19-33(23-44)51-34(20-29)24-45)40(54)46-7-9-56-11-13-58-15-16-59-14-12-57-10-8-47-41(55)60-27-37-35-5-3-1-2-4-6-36(35)37/h1-2,17-20,30,35-37H,3-16,21-27H2,(H,46,54)(H,47,55)(H,48,52)(H,49,53)/b2-1-
InChIKeyFVTACEXECRGICD-UPHRSURJSA-N
XLogP5.73
TPSA188.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.55
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 170027487) is [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is O=C(NCCOCCOCCOCCOCCNC(=O)C(CNC(=O)c1cc(CBr)nc(CBr)c1)CNC(=O)c1cc(CBr)nc(CBr)c1)OCC1C2CC/C=C\CCC21.
What is the InChIKey of [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is FVTACEXECRGICD-UPHRSURJSA-N. The full InChI is InChI=1S/C41H56Br4N6O9/c42-21-31-17-28(18-32(22-43)50-31)38(52)48-25-30(26-49-39(53)29-19-33(23-44)51-34(20-29)24-45)40(54)46-7-9-56-11-13-58-15-16-59-14-12-57-10-8-47-41(55)60-27-37-35-5-3-1-2-4-6-36(35)37/h1-2,17-20,30,35-37H,3-16,21-27H2,(H,46,54)(H,47,55)(H,48,52)(H,49,53)/b2-1-.
What are the key properties of [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1096.55 g/mol, XLogP of 5.73, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[2-[[3-[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]-2-[[[2,6-bis(bromomethyl)pyridine-4-carbonyl]amino]methyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170027487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).