(2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid

C21H31F3N4O4 — CID 70292011

IUPAC(2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](COc1nc2ccccc2[nH]1)NC(=O)[C@@H](N)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-12(2)9-14(21-18(24)15(20)10-13(3)4)11-25-19-22-16-7-5-6-8-17(16)23-19;3-2(4,5)1(6)7/h5-8,12-15H,9-11,20H2,1-4H3,(H,21,24)(H,22,23);(H,6,7)/t14-,15+;/m1./s1
InChIKeyJYEVKHLQORMIJX-LIOBNPLQSA-N
MW460.50 g/mol
LogP3.48
Rot. Bonds9

About (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 70292011) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID70292011
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name(2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](COc1nc2ccccc2[nH]1)NC(=O)[C@@H](N)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-12(2)9-14(21-18(24)15(20)10-13(3)4)11-25-19-22-16-7-5-6-8-17(16)23-19;3-2(4,5)1(6)7/h5-8,12-15H,9-11,20H2,1-4H3,(H,21,24)(H,22,23);(H,6,7)/t14-,15+;/m1./s1
InChIKeyJYEVKHLQORMIJX-LIOBNPLQSA-N
XLogP3.48
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 20662235
benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid
CID 91976579
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]pentanamide
CID 119836762
(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 175150702
(1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid
CID 171925772
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
(2S)-2-amino-N-(3,3-dimethyl-1-phenylbutyl)-4-methylpentanamide
CID 61155123
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 70292011) is (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid is CC(C)C[C@H](COc1nc2ccccc2[nH]1)NC(=O)[C@@H](N)CC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JYEVKHLQORMIJX-LIOBNPLQSA-N. The full InChI is InChI=1S/C19H30N4O2.C2HF3O2/c1-12(2)9-14(21-18(24)15(20)10-13(3)4)11-25-19-22-16-7-5-6-8-17(16)23-19;3-2(4,5)1(6)7/h5-8,12-15H,9-11,20H2,1-4H3,(H,21,24)(H,22,23);(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70292011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).