[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)

C39H46F6N5O8- — CID 158656113

IUPAC[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCC[NH3+])cc3)cc2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H45N5O4.2C2HF3O2/c1-2-3-7-22-37-35(44)40-31-19-13-28(14-20-31)25-39-34(43)30-17-15-29(16-18-30)33(42)38-24-27-11-9-26(10-12-27)23-32(41)8-5-4-6-21-36;2*3-2(4,5)1(6)7/h9-20H,2-8,21-25,36H2,1H3,(H,38,42)(H,39,43)(H2,37,40,44);2*(H,6,7)/p-1
InChIKeyKEMWGQIFIDJOIZ-UHFFFAOYSA-M
MW826.81 g/mol
LogP3.37
Rot. Bonds18

About [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)

[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 158656113) has the molecular formula C39H46F6N5O8- and a molecular weight of 826.81 g/mol. Its IUPAC name is [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID158656113
Molecular FormulaC39H46F6N5O8-
Molecular Weight826.81 g/mol
Exact Mass826.33
IUPAC Name[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESCCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCC[NH3+])cc3)cc2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H45N5O4.2C2HF3O2/c1-2-3-7-22-37-35(44)40-31-19-13-28(14-20-31)25-39-34(43)30-17-15-29(16-18-30)33(42)38-24-27-11-9-26(10-12-27)23-32(41)8-5-4-6-21-36;2*3-2(4,5)1(6)7/h9-20H,2-8,21-25,36H2,1H3,(H,38,42)(H,39,43)(H2,37,40,44);2*(H,6,7)/p-1
InChIKeyKEMWGQIFIDJOIZ-UHFFFAOYSA-M
XLogP3.37
TPSA224.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.81
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate) (CID 158656113) is [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate) is CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCC[NH3+])cc3)cc2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is KEMWGQIFIDJOIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H45N5O4.2C2HF3O2/c1-2-3-7-22-37-35(44)40-31-19-13-28(14-20-31)25-39-34(43)30-17-15-29(16-18-30)33(42)38-24-27-11-9-26(10-12-27)23-32(41)8-5-4-6-21-36;2*3-2(4,5)1(6)7/h9-20H,2-8,21-25,36H2,1H3,(H,38,42)(H,39,43)(H2,37,40,44);2*(H,6,7)/p-1.
What are the key properties of [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)?
[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 826.81 g/mol, XLogP of 3.37, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158656113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).