3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid

C13H20FN5O5 — CID 175396666

IUPAC3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
SMILESNC(CC(=O)O)C(CCCF)C(=O)NCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN5O5/c14-3-1-2-9(10(15)8-11(20)21)12(22)16-4-6-18-7-5-17-13(18)19(23)24/h5,7,9-10H,1-4,6,8,15H2,(H,16,22)(H,20,21)
InChIKeyHSJMLUOSNXUAMC-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.08
Rot. Bonds11

About 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid

3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid (PubChem CID 175396666) has the molecular formula C13H20FN5O5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid.

Molecular Properties

Compound Name3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
PubChem CID175396666
Molecular FormulaC13H20FN5O5
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
SMILESNC(CC(=O)O)C(CCCF)C(=O)NCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN5O5/c14-3-1-2-9(10(15)8-11(20)21)12(22)16-4-6-18-7-5-17-13(18)19(23)24/h5,7,9-10H,1-4,6,8,15H2,(H,16,22)(H,20,21)
InChIKeyHSJMLUOSNXUAMC-UHFFFAOYSA-N
XLogP0.08
TPSA153.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
CID 162352867
2-Amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
CID 162352868
Tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate
CID 162352879
2-Amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
CID 175396687
2-Ethyl-5-(3-imidazol-1-ylpropylamino)-4-methyl-5-oxopentanoic acid
CID 139244409
2-(1-Amino-1-oxopropan-2-yl)-5-(butylamino)-3-imidazol-1-yl-4-methyl-5-oxopentanoic acid
CID 53996014
Butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium
CID 157324890
(2S)-2-amino-5-[3-(2-nitroimidazol-1-yl)propylamino]-5-oxopentanoic acid
CID 178942099
2-[1-[2-(3-Imidazol-1-ylpropylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 5127104
4-[3-(1H-imidazol-1-yl)propanamido]cyclohexane-1-carboxylic acid
CID 54595195
3-(2-Imidazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55236952
2-[1-[2-(1-Imidazol-1-ylpropan-2-ylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 61071315

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid?
The IUPAC name of 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid (CID 175396666) is 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid.
What is the SMILES notation for 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid?
The canonical SMILES for 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid is NC(CC(=O)O)C(CCCF)C(=O)NCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid?
The InChIKey is HSJMLUOSNXUAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN5O5/c14-3-1-2-9(10(15)8-11(20)21)12(22)16-4-6-18-7-5-17-13(18)19(23)24/h5,7,9-10H,1-4,6,8,15H2,(H,16,22)(H,20,21).
What are the key properties of 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid?
3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid has a molecular weight of 345.33 g/mol, XLogP of 0.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid is sourced from PubChem (CID 175396666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).