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

C13H20FN5O5 — CID 162352868

IUPAC2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
SMILESNC(CC(CCCF)C(=O)NCCn1ccnc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H20FN5O5/c14-3-1-2-9(8-10(15)12(21)22)11(20)16-4-6-18-7-5-17-13(18)19(23)24/h5,7,9-10H,1-4,6,8,15H2,(H,16,20)(H,21,22)
InChIKeyJJXHJWVJCNAQTM-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.08
Rot. Bonds11

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

2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid (PubChem CID 162352868) has the molecular formula C13H20FN5O5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid.

Molecular Properties

Compound Name2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
PubChem CID162352868
Molecular FormulaC13H20FN5O5
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
SMILESNC(CC(CCCF)C(=O)NCCn1ccnc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H20FN5O5/c14-3-1-2-9(8-10(15)12(21)22)11(20)16-4-6-18-7-5-17-13(18)19(23)24/h5,7,9-10H,1-4,6,8,15H2,(H,16,20)(H,21,22)
InChIKeyJJXHJWVJCNAQTM-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-2-amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
CID 162352867
ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 162352878
Tert-butyl 7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoate
CID 162352879
3-Amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid
CID 175396666
2-Amino-4-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]pentanedioic acid
CID 175396687
7-Amino-2-(2-carbamoylbutyl)-4-imidazol-1-yl-6-methyl-7-oxoheptanoic acid
CID 59929601
Butyl-[2-[[4-carbamoyl-2-(2-carboxypropyl)-6-imidazol-1-yloctanoyl]amino]ethyl]-dimethylazanium
CID 157324890
1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoyl]amino]cyclohexane-1-carboxylic acid
CID 176137386
(2S)-2-amino-5-[3-(2-nitroimidazol-1-yl)propylamino]-5-oxopentanoic acid
CID 178942099
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
2-[1-[2-(2-Imidazol-1-ylethylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 61325320

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid?
The IUPAC name of 2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid (CID 162352868) is 2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid.
What is the SMILES notation for 2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid?
The canonical SMILES for 2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid is NC(CC(CCCF)C(=O)NCCn1ccnc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid?
The InChIKey is JJXHJWVJCNAQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN5O5/c14-3-1-2-9(8-10(15)12(21)22)11(20)16-4-6-18-7-5-17-13(18)19(23)24/h5,7,9-10H,1-4,6,8,15H2,(H,16,20)(H,21,22).
What are the key properties of 2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid?
2-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 2-amino-7-fluoro-4-[2-(2-nitroimidazol-1-yl)ethylcarbamoyl]heptanoic acid is sourced from PubChem (CID 162352868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).