7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid

C18H23N3O5 — CID 120524062

IUPAC7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid
SMILESCC1(c2cccc(C(=O)NCCCCCCC(=O)O)c2)NC(=O)NC1=O
InChIInChI=1S/C18H23N3O5/c1-18(16(25)20-17(26)21-18)13-8-6-7-12(11-13)15(24)19-10-5-3-2-4-9-14(22)23/h6-8,11H,2-5,9-10H2,1H3,(H,19,24)(H,22,23)(H2,20,21,25,26)
InChIKeyHOIAVRJYHCFWHN-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.51
Rot. Bonds9

About 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid

7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid (PubChem CID 120524062) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid
PubChem CID120524062
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid
SMILESCC1(c2cccc(C(=O)NCCCCCCC(=O)O)c2)NC(=O)NC1=O
InChIInChI=1S/C18H23N3O5/c1-18(16(25)20-17(26)21-18)13-8-6-7-12(11-13)15(24)19-10-5-3-2-4-9-14(22)23/h6-8,11H,2-5,9-10H2,1H3,(H,19,24)(H,22,23)(H2,20,21,25,26)
InChIKeyHOIAVRJYHCFWHN-UHFFFAOYSA-N
XLogP1.51
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid
CID 120513436
4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid
CID 129467405
3-ethyl-3-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
CID 120532567
2-[1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]cyclobutyl]acetic acid
CID 120522038
3-(4-methyl-2,5-dioxoimidazolidin-4-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 138044244
2-[methyl-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]acetic acid
CID 120513707
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
N-(1-methylcyclohex-3-en-1-yl)-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide
CID 128670770
N-(3-aminopropyl)-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide;hydrochloride
CID 119405592
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid?
The IUPAC name of 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid (CID 120524062) is 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid is CC1(c2cccc(C(=O)NCCCCCCC(=O)O)c2)NC(=O)NC1=O.
What is the InChIKey of 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid?
The InChIKey is HOIAVRJYHCFWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-18(16(25)20-17(26)21-18)13-8-6-7-12(11-13)15(24)19-10-5-3-2-4-9-14(22)23/h6-8,11H,2-5,9-10H2,1H3,(H,19,24)(H,22,23)(H2,20,21,25,26).
What are the key properties of 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid?
7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid has a molecular weight of 361.40 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid is sourced from PubChem (CID 120524062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).