5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide

C23H40N2O3 — CID 90984788

IUPAC5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide
SMILESCCC(CNC(=O)CC(C)(C)CC(C)(C)n1c(O)cc(C(C)C)c1O)=C(C)C
InChIInChI=1S/C23H40N2O3/c1-10-17(15(2)3)13-24-19(26)12-22(6,7)14-23(8,9)25-20(27)11-18(16(4)5)21(25)28/h11,16,27-28H,10,12-14H2,1-9H3,(H,24,26)
InChIKeyOQLCVSFQACLNMW-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.43
Rot. Bonds9

About 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide

5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide (PubChem CID 90984788) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide.

Molecular Properties

Compound Name5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide
PubChem CID90984788
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide
SMILESCCC(CNC(=O)CC(C)(C)CC(C)(C)n1c(O)cc(C(C)C)c1O)=C(C)C
InChIInChI=1S/C23H40N2O3/c1-10-17(15(2)3)13-24-19(26)12-22(6,7)14-23(8,9)25-20(27)11-18(16(4)5)21(25)28/h11,16,27-28H,10,12-14H2,1-9H3,(H,24,26)
InChIKeyOQLCVSFQACLNMW-UHFFFAOYSA-N
XLogP5.43
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145732
[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145733
[2,5-Dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[4-methyl-2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145734
5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-3,3,5-trimethyl-N-(propan-2-ylideneamino)hexanamide
CID 90809835
5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide
CID 90814151
2-amino-N-[3-[2,5-dihydroxy-1-(3-methylhexan-3-yl)pyrrol-3-yl]propyl]-5-[[N'-methyl-N-(2-methylpentyl)carbamimidoyl]amino]pentanamide
CID 90934104
N-[2-[acetyl(methyl)amino]ethyl]-4-(3-ethyl-2,5-dihydroxypyrrol-1-yl)butanamide
CID 91231638
3-Tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol
CID 91291276
4-[2,5-Dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide
CID 123139788
13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadeca-9,11-dienamide
CID 123250283
2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide
CID 123387043
3-(2,5-dihydroxy-3-propylpyrrol-1-yl)-N-[2-(3-methylbutoxy)ethyl]propanamide
CID 123398823

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide?
The IUPAC name of 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide (CID 90984788) is 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide.
What is the SMILES notation for 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide?
The canonical SMILES for 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide is CCC(CNC(=O)CC(C)(C)CC(C)(C)n1c(O)cc(C(C)C)c1O)=C(C)C.
What is the InChIKey of 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide?
The InChIKey is OQLCVSFQACLNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-10-17(15(2)3)13-24-19(26)12-22(6,7)14-23(8,9)25-20(27)11-18(16(4)5)21(25)28/h11,16,27-28H,10,12-14H2,1-9H3,(H,24,26).
What are the key properties of 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide?
5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide has a molecular weight of 392.58 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide is sourced from PubChem (CID 90984788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).