4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide

C22H40N2O3 — CID 123139788

IUPAC4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide
SMILESCCCCCC(CCC)Cc1cc(O)n(C(C)(C)CC(C)(C)C(N)=O)c1O
InChIInChI=1S/C22H40N2O3/c1-7-9-10-12-16(11-8-2)13-17-14-18(25)24(19(17)26)22(5,6)15-21(3,4)20(23)27/h14,16,25-26H,7-13,15H2,1-6H3,(H2,23,27)
InChIKeyZSVKZOWICMNJGF-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.08
Rot. Bonds12

About 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide

4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide (PubChem CID 123139788) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide.

Molecular Properties

Compound Name4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide
PubChem CID123139788
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide
SMILESCCCCCC(CCC)Cc1cc(O)n(C(C)(C)CC(C)(C)C(N)=O)c1O
InChIInChI=1S/C22H40N2O3/c1-7-9-10-12-16(11-8-2)13-17-14-18(25)24(19(17)26)22(5,6)15-21(3,4)20(23)27/h14,16,25-26H,7-13,15H2,1-6H3,(H2,23,27)
InChIKeyZSVKZOWICMNJGF-UHFFFAOYSA-N
XLogP5.08
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide?
The IUPAC name of 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide (CID 123139788) is 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide.
What is the SMILES notation for 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide?
The canonical SMILES for 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide is CCCCCC(CCC)Cc1cc(O)n(C(C)(C)CC(C)(C)C(N)=O)c1O.
What is the InChIKey of 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide?
The InChIKey is ZSVKZOWICMNJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-7-9-10-12-16(11-8-2)13-17-14-18(25)24(19(17)26)22(5,6)15-21(3,4)20(23)27/h14,16,25-26H,7-13,15H2,1-6H3,(H2,23,27).
What are the key properties of 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide?
4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide has a molecular weight of 380.57 g/mol, XLogP of 5.08, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-2,2,4-trimethylpentanamide is sourced from PubChem (CID 123139788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).