5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid

C18H33F3N4O4 — CID 23299294

IUPAC5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)CN)C(CCCN)C(=O)NCCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H32N4O2.C2HF3O2/c1-20(15(21)12-18)14(8-5-10-17)16(22)19-11-9-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h13-14H,2-12,17-18H2,1H3,(H,19,22);(H,6,7)
InChIKeyVNPAFRXYGFFTEC-UHFFFAOYSA-N
MW426.48 g/mol
LogP1.23
Rot. Bonds9

About 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid

5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 23299294) has the molecular formula C18H33F3N4O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid
PubChem CID23299294
Molecular FormulaC18H33F3N4O4
Molecular Weight426.48 g/mol
Exact Mass426.25
IUPAC Name5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)CN)C(CCCN)C(=O)NCCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H32N4O2.C2HF3O2/c1-20(15(21)12-18)14(8-5-10-17)16(22)19-11-9-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h13-14H,2-12,17-18H2,1H3,(H,19,22);(H,6,7)
InChIKeyVNPAFRXYGFFTEC-UHFFFAOYSA-N
XLogP1.23
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid (CID 23299294) is 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid is CN(C(=O)CN)C(CCCN)C(=O)NCCC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VNPAFRXYGFFTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2.C2HF3O2/c1-20(15(21)12-18)14(8-5-10-17)16(22)19-11-9-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h13-14H,2-12,17-18H2,1H3,(H,19,22);(H,6,7).
What are the key properties of 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid?
5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 426.48 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23299294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).