(2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate

C44H48F5N3O7 — CID 174306081

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate
SMILESCC(CC(=O)N1CCC2(CCC(C(=O)NCCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)CC2)CC1)OCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C44H48F5N3O7/c1-28(58-25-24-57-23-15-36(55)59-42-40(48)38(46)37(45)39(47)41(42)49)26-35(54)51-21-18-44(19-22-51)16-12-31(13-17-44)43(56)50-20-14-34(53)52-27-32-8-3-2-6-29(32)10-11-30-7-4-5-9-33(30)52/h2-11,28,31H,12-27H2,1H3,(H,50,56)/b11-10-
InChIKeyGLOCVJAKDKJUEJ-KHPPLWFESA-N
MW825.87 g/mol
LogP7.51
Rot. Bonds14

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate (PubChem CID 174306081) has the molecular formula C44H48F5N3O7 and a molecular weight of 825.87 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate
PubChem CID174306081
Molecular FormulaC44H48F5N3O7
Molecular Weight825.87 g/mol
Exact Mass825.34
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate
SMILESCC(CC(=O)N1CCC2(CCC(C(=O)NCCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)CC2)CC1)OCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C44H48F5N3O7/c1-28(58-25-24-57-23-15-36(55)59-42-40(48)38(46)37(45)39(47)41(42)49)26-35(54)51-21-18-44(19-22-51)16-12-31(13-17-44)43(56)50-20-14-34(53)52-27-32-8-3-2-6-29(32)10-11-30-7-4-5-9-33(30)52/h2-11,28,31H,12-27H2,1H3,(H,50,56)/b11-10-
InChIKeyGLOCVJAKDKJUEJ-KHPPLWFESA-N
XLogP7.51
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.87
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate (CID 174306081) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate is CC(CC(=O)N1CCC2(CCC(C(=O)NCCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)CC2)CC1)OCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate?
The InChIKey is GLOCVJAKDKJUEJ-KHPPLWFESA-N. The full InChI is InChI=1S/C44H48F5N3O7/c1-28(58-25-24-57-23-15-36(55)59-42-40(48)38(46)37(45)39(47)41(42)49)26-35(54)51-21-18-44(19-22-51)16-12-31(13-17-44)43(56)50-20-14-34(53)52-27-32-8-3-2-6-29(32)10-11-30-7-4-5-9-33(30)52/h2-11,28,31H,12-27H2,1H3,(H,50,56)/b11-10-.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate has a molecular weight of 825.87 g/mol, XLogP of 7.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[4-[9-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamoyl]-3-azaspiro[5.5]undecan-3-yl]-4-oxobutan-2-yl]oxyethoxy]propanoate is sourced from PubChem (CID 174306081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).