(2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate

C21H34N4O6 — CID 123790119

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate
SMILESCC1NC(=O)N(C)C1CCCCCC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H34N4O6/c1-15-16(24(2)21(30)23-15)9-5-3-6-10-17(26)22-14-8-4-7-11-20(29)31-25-18(27)12-13-19(25)28/h12-13,15-16,27-28H,3-11,14H2,1-2H3,(H,22,26)(H,23,30)
InChIKeyBQPFEJDDMCAGGI-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.89
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate (PubChem CID 123790119) has the molecular formula C21H34N4O6 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate
PubChem CID123790119
Molecular FormulaC21H34N4O6
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate
SMILESCC1NC(=O)N(C)C1CCCCCC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H34N4O6/c1-15-16(24(2)21(30)23-15)9-5-3-6-10-17(26)22-14-8-4-7-11-20(29)31-25-18(27)12-13-19(25)28/h12-13,15-16,27-28H,3-11,14H2,1-2H3,(H,22,26)(H,23,30)
InChIKeyBQPFEJDDMCAGGI-UHFFFAOYSA-N
XLogP1.89
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate with MolForge

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Related Compounds

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) 6-formamidohexanoate
CID 53633447
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]pentanoic acid
CID 53670771
(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-[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) 6-[(2-iodoacetyl)amino]hexanoate
CID 53775544
(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) 2-(prop-2-enoylamino)hexanoate
CID 53829520

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate (CID 123790119) is (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate is CC1NC(=O)N(C)C1CCCCCC(=O)NCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate?
The InChIKey is BQPFEJDDMCAGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O6/c1-15-16(24(2)21(30)23-15)9-5-3-6-10-17(26)22-14-8-4-7-11-20(29)31-25-18(27)12-13-19(25)28/h12-13,15-16,27-28H,3-11,14H2,1-2H3,(H,22,26)(H,23,30).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate has a molecular weight of 438.53 g/mol, XLogP of 1.89, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[6-(3,5-dimethyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoate is sourced from PubChem (CID 123790119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).