methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride

C15H24ClN5O7 — CID 118913874

IUPACmethyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)CCNC(=O)CCCCO[N+](=O)[O-].Cl
InChIInChI=1S/C15H23N5O7.ClH/c1-26-15(23)12(8-11-9-16-10-18-11)19-14(22)5-6-17-13(21)4-2-3-7-27-20(24)25;/h9-10,12H,2-8H2,1H3,(H,16,18)(H,17,21)(H,19,22);1H
InChIKeyWHXSWDAFOUMUMY-UHFFFAOYSA-N
MW421.84 g/mol
LogP-0.08
Rot. Bonds13

About methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride

methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride (PubChem CID 118913874) has the molecular formula C15H24ClN5O7 and a molecular weight of 421.84 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride
PubChem CID118913874
Molecular FormulaC15H24ClN5O7
Molecular Weight421.84 g/mol
Exact Mass421.14
IUPAC Namemethyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)CCNC(=O)CCCCO[N+](=O)[O-].Cl
InChIInChI=1S/C15H23N5O7.ClH/c1-26-15(23)12(8-11-9-16-10-18-11)19-14(22)5-6-17-13(21)4-2-3-7-27-20(24)25;/h9-10,12H,2-8H2,1H3,(H,16,18)(H,17,21)(H,19,22);1H
InChIKeyWHXSWDAFOUMUMY-UHFFFAOYSA-N
XLogP-0.08
TPSA165.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid
CID 118913814
(2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate
CID 118913842
(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
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103910192
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
methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 21122343
methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate
CID 100929994
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride?
The IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride (CID 118913874) is methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride is COC(=O)C(Cc1cnc[nH]1)NC(=O)CCNC(=O)CCCCO[N+](=O)[O-].Cl.
What is the InChIKey of methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride?
The InChIKey is WHXSWDAFOUMUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O7.ClH/c1-26-15(23)12(8-11-9-16-10-18-11)19-14(22)5-6-17-13(21)4-2-3-7-27-20(24)25;/h9-10,12H,2-8H2,1H3,(H,16,18)(H,17,21)(H,19,22);1H.
What are the key properties of methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride?
methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride has a molecular weight of 421.84 g/mol, XLogP of -0.08, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride is sourced from PubChem (CID 118913874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).