(2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid

C22H28N4O6 — CID 67880533

IUPAC(2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccccc2)C[C@H]1C(=O)O)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O6/c1-2-3-4-8-11-18(24-14-20(23-15-24)26(30)31)21(27)25-13-17(12-19(25)22(28)29)32-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,2-4,8,11-13H2,1H3,(H,28,29)/t17?,18?,19-/m0/s1
InChIKeyBUMYJHFMDHCNJH-ACBHZAAOSA-N
MW444.49 g/mol
LogP3.44
Rot. Bonds11

About (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid

(2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 67880533) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
PubChem CID67880533
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Name(2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
SMILESCCCCCCC(C(=O)N1CC(Oc2ccccc2)C[C@H]1C(=O)O)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O6/c1-2-3-4-8-11-18(24-14-20(23-15-24)26(30)31)21(27)25-13-17(12-19(25)22(28)29)32-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,2-4,8,11-13H2,1H3,(H,28,29)/t17?,18?,19-/m0/s1
InChIKeyBUMYJHFMDHCNJH-ACBHZAAOSA-N
XLogP3.44
TPSA127.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl (2S,4S)-1-[(2R)-2-(4-nitroimidazol-1-yl)octanoyl]-4-(1,2-oxazol-5-yloxy)pyrrolidine-2-carboxylate
CID 10003846
(2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10078186
(2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10032278
(2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10416805
2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
CID 10417763
4-(4-methoxyphenoxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 21468982
(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid
CID 54775495
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
4-(1-benzofuran-5-yloxy)-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 21468828
1-(4-nitroimidazol-1-yl)ethyl pentanoate
CID 86232157
2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione
CID 11739557
1-hexyl-4-nitroimidazole
CID 26793694

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid (CID 67880533) is (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid is CCCCCCC(C(=O)N1CC(Oc2ccccc2)C[C@H]1C(=O)O)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is BUMYJHFMDHCNJH-ACBHZAAOSA-N. The full InChI is InChI=1S/C22H28N4O6/c1-2-3-4-8-11-18(24-14-20(23-15-24)26(30)31)21(27)25-13-17(12-19(25)22(28)29)32-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,2-4,8,11-13H2,1H3,(H,28,29)/t17?,18?,19-/m0/s1.
What are the key properties of (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67880533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).