(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate

C18H24F3N7O3 — CID 118499969

IUPAC(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](C(=O)OC(=O)C(F)(F)F)[C@H](Cc1ccc(NCCN)nc1)c1nn[nH]n1
InChIInChI=1S/C18H24F3N7O3/c1-17(2,3)13(15(29)31-16(30)18(19,20)21)11(14-25-27-28-26-14)8-10-4-5-12(24-9-10)23-7-6-22/h4-5,9,11,13H,6-8,22H2,1-3H3,(H,23,24)(H,25,26,27,28)/t11-,13-/m0/s1
InChIKeyVXKOGCJDKDNMAV-AAEUAGOBSA-N
MW443.43 g/mol
LogP1.59
Rot. Bonds8

About (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate

(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate (PubChem CID 118499969) has the molecular formula C18H24F3N7O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
PubChem CID118499969
Molecular FormulaC18H24F3N7O3
Molecular Weight443.43 g/mol
Exact Mass443.19
IUPAC Name(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](C(=O)OC(=O)C(F)(F)F)[C@H](Cc1ccc(NCCN)nc1)c1nn[nH]n1
InChIInChI=1S/C18H24F3N7O3/c1-17(2,3)13(15(29)31-16(30)18(19,20)21)11(14-25-27-28-26-14)8-10-4-5-12(24-9-10)23-7-6-22/h4-5,9,11,13H,6-8,22H2,1-3H3,(H,23,24)(H,25,26,27,28)/t11-,13-/m0/s1
InChIKeyVXKOGCJDKDNMAV-AAEUAGOBSA-N
XLogP1.59
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate with MolForge

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Related Compounds

(2S)-2-[(1S)-2-(6-aminopyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499826
(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499840
4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499843
2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499931
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
CID 118499937
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
CID 118499939
2-[[5-[(2S,3R)-3-carboxy-4,4-dimethyl-2-(2H-tetrazol-5-yl)pentyl]pyridin-2-yl]amino]ethylazanium;2,2,2-trifluoroacetate
CID 118499965
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-ylpyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499983
(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate
CID 118499986
(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506130
(2S)-2-[(1S)-2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506148
(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506188

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate (CID 118499969) is (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate is CC(C)(C)[C@H](C(=O)OC(=O)C(F)(F)F)[C@H](Cc1ccc(NCCN)nc1)c1nn[nH]n1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate?
The InChIKey is VXKOGCJDKDNMAV-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H24F3N7O3/c1-17(2,3)13(15(29)31-16(30)18(19,20)21)11(14-25-27-28-26-14)8-10-4-5-12(24-9-10)23-7-6-22/h4-5,9,11,13H,6-8,22H2,1-3H3,(H,23,24)(H,25,26,27,28)/t11-,13-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate?
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate has a molecular weight of 443.43 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 118499969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).