1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid

C21H29F3N4O5 — CID 20662235

IUPAC1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)Oc1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O3.C2HF3O2/c1-11(2)9-13(20)17(24)21-16(10-12(3)4)18(25)26-19-22-14-7-5-6-8-15(14)23-19;3-2(4,5)1(6)7/h5-8,11-13,16H,9-10,20H2,1-4H3,(H,21,24)(H,22,23);(H,6,7)/t13-,16+;/m0./s1
InChIKeyQQTBDIQSVZLMAD-MELYUZJYSA-N
MW474.48 g/mol
LogP3.01
Rot. Bonds8

About 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid

1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid (PubChem CID 20662235) has the molecular formula C21H29F3N4O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
PubChem CID20662235
Molecular FormulaC21H29F3N4O5
Molecular Weight474.48 g/mol
Exact Mass474.21
IUPAC Name1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)Oc1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O3.C2HF3O2/c1-11(2)9-13(20)17(24)21-16(10-12(3)4)18(25)26-19-22-14-7-5-6-8-15(14)23-19;3-2(4,5)1(6)7/h5-8,11-13,16H,9-10,20H2,1-4H3,(H,21,24)(H,22,23);(H,6,7)/t13-,16+;/m0./s1
InChIKeyQQTBDIQSVZLMAD-MELYUZJYSA-N
XLogP3.01
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[(2R)-1-(1H-benzimidazol-2-yloxy)-4-methylpentan-2-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 70292011
(2,2,2-trifluoroacetyl) (2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 175150702
benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid
CID 91976579
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid
CID 20662183
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
1H-benzimidazol-2-yl N-aminocarbamate
CID 174816484
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]pentanamide
CID 119836762
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid (CID 20662235) is 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid is CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)Oc1nc2ccccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is QQTBDIQSVZLMAD-MELYUZJYSA-N. The full InChI is InChI=1S/C19H28N4O3.C2HF3O2/c1-11(2)9-13(20)17(24)21-16(10-12(3)4)18(25)26-19-22-14-7-5-6-8-15(14)23-19;3-2(4,5)1(6)7/h5-8,11-13,16H,9-10,20H2,1-4H3,(H,21,24)(H,22,23);(H,6,7)/t13-,16+;/m0./s1.
What are the key properties of 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?
1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20662235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).