2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid

C21H26N4O6 — CID 23373471

IUPAC2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid
SMILESCCCCCCC(C(=O)O)n1cnc(NC(=O)c2cccc(NC(C)=O)c2C(=O)O)c1
InChIInChI=1S/C21H26N4O6/c1-3-4-5-6-10-16(20(28)29)25-11-17(22-12-25)24-19(27)14-8-7-9-15(23-13(2)26)18(14)21(30)31/h7-9,11-12,16H,3-6,10H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
InChIKeyCNIAJRWMDLPOJJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.39
Rot. Bonds11

About 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid

2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid (PubChem CID 23373471) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid
PubChem CID23373471
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid
SMILESCCCCCCC(C(=O)O)n1cnc(NC(=O)c2cccc(NC(C)=O)c2C(=O)O)c1
InChIInChI=1S/C21H26N4O6/c1-3-4-5-6-10-16(20(28)29)25-11-17(22-12-25)24-19(27)14-8-7-9-15(23-13(2)26)18(14)21(30)31/h7-9,11-12,16H,3-6,10H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
InChIKeyCNIAJRWMDLPOJJ-UHFFFAOYSA-N
XLogP3.39
TPSA150.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate
CID 67769947
2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
CID 15222318
(2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10032278
2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane
CID 23373448
2-[4-[(4-hydroxyphenyl)methylcarbamoyl]imidazol-1-yl]octanoic acid
CID 23373470
(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-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10416805
3-docosan-11-ylphthalic acid
CID 67127150
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737
3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid
CID 70503675
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
2-imidazol-1-yltridecanoic acid
CID 69479791

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid (CID 23373471) is 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid is CCCCCCC(C(=O)O)n1cnc(NC(=O)c2cccc(NC(C)=O)c2C(=O)O)c1.
What is the InChIKey of 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid?
The InChIKey is CNIAJRWMDLPOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-3-4-5-6-10-16(20(28)29)25-11-17(22-12-25)24-19(27)14-8-7-9-15(23-13(2)26)18(14)21(30)31/h7-9,11-12,16H,3-6,10H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)(H,30,31).
What are the key properties of 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid?
2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid has a molecular weight of 430.46 g/mol, XLogP of 3.39, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 23373471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).