4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide

C26H46N2O5 — CID 123211061

IUPAC4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide
SMILESCC(=O)C(C)(C)CCOC(C)(C)CCC(C)(C)NC(=O)CCC(C)(C)n1c(O)cc(C)c1O
InChIInChI=1S/C26H46N2O5/c1-18-17-21(31)28(22(18)32)25(7,8)12-11-20(30)27-24(5,6)13-14-26(9,10)33-16-15-23(3,4)19(2)29/h17,31-32H,11-16H2,1-10H3,(H,27,30)
InChIKeySQPGSKUYLVCTOJ-UHFFFAOYSA-N
MW466.66 g/mol
LogP5.20
Rot. Bonds13

About 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide

4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide (PubChem CID 123211061) has the molecular formula C26H46N2O5 and a molecular weight of 466.66 g/mol. Its IUPAC name is 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide
PubChem CID123211061
Molecular FormulaC26H46N2O5
Molecular Weight466.66 g/mol
Exact Mass466.34
IUPAC Name4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide
SMILESCC(=O)C(C)(C)CCOC(C)(C)CCC(C)(C)NC(=O)CCC(C)(C)n1c(O)cc(C)c1O
InChIInChI=1S/C26H46N2O5/c1-18-17-21(31)28(22(18)32)25(7,8)12-11-20(30)27-24(5,6)13-14-26(9,10)33-16-15-23(3,4)19(2)29/h17,31-32H,11-16H2,1-10H3,(H,27,30)
InChIKeySQPGSKUYLVCTOJ-UHFFFAOYSA-N
XLogP5.20
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide?
The IUPAC name of 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide (CID 123211061) is 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide.
What is the SMILES notation for 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide?
The canonical SMILES for 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide is CC(=O)C(C)(C)CCOC(C)(C)CCC(C)(C)NC(=O)CCC(C)(C)n1c(O)cc(C)c1O.
What is the InChIKey of 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide?
The InChIKey is SQPGSKUYLVCTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O5/c1-18-17-21(31)28(22(18)32)25(7,8)12-11-20(30)27-24(5,6)13-14-26(9,10)33-16-15-23(3,4)19(2)29/h17,31-32H,11-16H2,1-10H3,(H,27,30).
What are the key properties of 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide?
4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide has a molecular weight of 466.66 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 123211061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).