(2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate

C39H44F4N2O6 — CID 171560844

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate
SMILESCC(C)(CCNC(=O)CCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)OCCC(C)(C)OCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C39H44F4N2O6/c1-38(2,50-23-20-39(3,4)49-22-18-34(48)51-37-35(42)29(40)24-30(41)36(37)43)19-21-44-32(46)14-9-15-33(47)45-25-28-12-6-5-10-26(28)16-17-27-11-7-8-13-31(27)45/h5-8,10-13,16-17,24H,9,14-15,18-23,25H2,1-4H3,(H,44,46)/b17-16-
InChIKeySITCWIZKAXMJQW-MSUUIHNZSA-N
MW712.78 g/mol
LogP7.91
Rot. Bonds16

About (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate

(2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate (PubChem CID 171560844) has the molecular formula C39H44F4N2O6 and a molecular weight of 712.78 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate
PubChem CID171560844
Molecular FormulaC39H44F4N2O6
Molecular Weight712.78 g/mol
Exact Mass712.31
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate
SMILESCC(C)(CCNC(=O)CCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)OCCC(C)(C)OCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C39H44F4N2O6/c1-38(2,50-23-20-39(3,4)49-22-18-34(48)51-37-35(42)29(40)24-30(41)36(37)43)19-21-44-32(46)14-9-15-33(47)45-25-28-12-6-5-10-26(28)16-17-27-11-7-8-13-31(27)45/h5-8,10-13,16-17,24H,9,14-15,18-23,25H2,1-4H3,(H,44,46)/b17-16-
InChIKeySITCWIZKAXMJQW-MSUUIHNZSA-N
XLogP7.91
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate (CID 171560844) is (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate is CC(C)(CCNC(=O)CCCC(=O)N1Cc2ccccc2/C=C\c2ccccc21)OCCC(C)(C)OCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate?
The InChIKey is SITCWIZKAXMJQW-MSUUIHNZSA-N. The full InChI is InChI=1S/C39H44F4N2O6/c1-38(2,50-23-20-39(3,4)49-22-18-34(48)51-37-35(42)29(40)24-30(41)36(37)43)19-21-44-32(46)14-9-15-33(47)45-25-28-12-6-5-10-26(28)16-17-27-11-7-8-13-31(27)45/h5-8,10-13,16-17,24H,9,14-15,18-23,25H2,1-4H3,(H,44,46)/b17-16-.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate?
(2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate has a molecular weight of 712.78 g/mol, XLogP of 7.91, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate is sourced from PubChem (CID 171560844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).