(2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate

C15H25N3O4 — CID 123404977

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate
SMILESCC1NCN(C)C1CCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25N3O4/c1-11-12(17(2)10-16-11)6-4-3-5-7-15(21)22-18-13(19)8-9-14(18)20/h8-9,11-12,16,19-20H,3-7,10H2,1-2H3
InChIKeyJDTIRZPSFOVXJL-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.05
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate (PubChem CID 123404977) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate
PubChem CID123404977
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate
SMILESCC1NCN(C)C1CCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25N3O4/c1-11-12(17(2)10-16-11)6-4-3-5-7-15(21)22-18-13(19)8-9-14(18)20/h8-9,11-12,16,19-20H,3-7,10H2,1-2H3
InChIKeyJDTIRZPSFOVXJL-UHFFFAOYSA-N
XLogP1.05
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
CID 54153931
CID 54153931
(2,5-dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 54153932
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-dihydroxypyrrol-1-yl) 11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-7-oxoundecanoate
CID 53701744
(2,5-Dihydroxypyrrol-1-yl) 6-aminohexanoate
CID 53714227
(2,5-dihydroxypyrrol-1-yl) 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 53726237
(2,5-Dihydroxypyrrol-1-yl) 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate
CID 53726238
(2,5-dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-aminopentanoate
CID 53787271
(2,5-Dihydroxypyrrol-1-yl) 9-(diaminomethylideneamino)nonanoate
CID 53837723
(2,5-Dihydroxypyrrol-1-yl) 7-(diaminomethylideneamino)heptanoate
CID 53847510

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate (CID 123404977) is (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate is CC1NCN(C)C1CCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate?
The InChIKey is JDTIRZPSFOVXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-11-12(17(2)10-16-11)6-4-3-5-7-15(21)22-18-13(19)8-9-14(18)20/h8-9,11-12,16,19-20H,3-7,10H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate has a molecular weight of 311.38 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-(3,5-dimethylimidazolidin-4-yl)hexanoate is sourced from PubChem (CID 123404977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).