(2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate

C17H22F3N5O8 — CID 118913842

IUPAC(2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate
SMILESO=C(CCCCCO[N+](=O)[O-])NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N5O8/c18-17(19,20)16(29)33-15(28)12(8-11-9-21-10-23-11)24-14(27)5-6-22-13(26)4-2-1-3-7-32-25(30)31/h9-10,12H,1-8H2,(H,21,23)(H,22,26)(H,24,27)/t12-/m0/s1
InChIKeyUMVTTYCXUWNZGQ-LBPRGKRZSA-N
MW481.38 g/mol
LogP0.34
Rot. Bonds14

About (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate

(2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate (PubChem CID 118913842) has the molecular formula C17H22F3N5O8 and a molecular weight of 481.38 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate
PubChem CID118913842
Molecular FormulaC17H22F3N5O8
Molecular Weight481.38 g/mol
Exact Mass481.14
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate
SMILESO=C(CCCCCO[N+](=O)[O-])NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N5O8/c18-17(19,20)16(29)33-15(28)12(8-11-9-21-10-23-11)24-14(27)5-6-22-13(26)4-2-1-3-7-32-25(30)31/h9-10,12H,1-8H2,(H,21,23)(H,22,26)(H,24,27)/t12-/m0/s1
InChIKeyUMVTTYCXUWNZGQ-LBPRGKRZSA-N
XLogP0.34
TPSA182.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride
CID 118913874
3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid
CID 118913814
(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate
CID 91468550
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate
CID 118913817
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103910192

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate (CID 118913842) is (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate is O=C(CCCCCO[N+](=O)[O-])NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate?
The InChIKey is UMVTTYCXUWNZGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22F3N5O8/c18-17(19,20)16(29)33-15(28)12(8-11-9-21-10-23-11)24-14(27)5-6-22-13(26)4-2-1-3-7-32-25(30)31/h9-10,12H,1-8H2,(H,21,23)(H,22,26)(H,24,27)/t12-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate?
(2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate has a molecular weight of 481.38 g/mol, XLogP of 0.34, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate is sourced from PubChem (CID 118913842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).