3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide

C23H40N2O6 — CID 123157989

IUPAC3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide
SMILESCCC(C)(CCC(C)=O)OCCC(C)(C)OCCNC(=O)CCn1c(O)cc(C)c1O
InChIInChI=1S/C23H40N2O6/c1-7-23(6,10-8-18(3)26)31-14-11-22(4,5)30-15-12-24-19(27)9-13-25-20(28)16-17(2)21(25)29/h16,28-29H,7-15H2,1-6H3,(H,24,27)
InChIKeyJNSGPMZNWHCMIP-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.45
Rot. Bonds15

About 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide

3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide (PubChem CID 123157989) has the molecular formula C23H40N2O6 and a molecular weight of 440.58 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide
PubChem CID123157989
Molecular FormulaC23H40N2O6
Molecular Weight440.58 g/mol
Exact Mass440.29
IUPAC Name3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide
SMILESCCC(C)(CCC(C)=O)OCCC(C)(C)OCCNC(=O)CCn1c(O)cc(C)c1O
InChIInChI=1S/C23H40N2O6/c1-7-23(6,10-8-18(3)26)31-14-11-22(4,5)30-15-12-24-19(27)9-13-25-20(28)16-17(2)21(25)29/h16,28-29H,7-15H2,1-6H3,(H,24,27)
InChIKeyJNSGPMZNWHCMIP-UHFFFAOYSA-N
XLogP3.45
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.45
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

3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
CID 123642364
N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173
5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one
CID 146406541
5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid
CID 88944643
2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid
CID 123941511
2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
CID 176958655
5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one
CID 172602784
N-[2-[2-[2-[4-(2,5-dihydroxy-3-pent-3-en-2-ylsulfanylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
CID 123344081
3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide
CID 170232014
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
N-[2-[4-(1-amino-2-methylpropan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl]-6-methyl-5-oxoheptanamide
CID 166464920
4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide
CID 91377694

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide?
The IUPAC name of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide (CID 123157989) is 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide.
What is the SMILES notation for 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide?
The canonical SMILES for 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide is CCC(C)(CCC(C)=O)OCCC(C)(C)OCCNC(=O)CCn1c(O)cc(C)c1O.
What is the InChIKey of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide?
The InChIKey is JNSGPMZNWHCMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O6/c1-7-23(6,10-8-18(3)26)31-14-11-22(4,5)30-15-12-24-19(27)9-13-25-20(28)16-17(2)21(25)29/h16,28-29H,7-15H2,1-6H3,(H,24,27).
What are the key properties of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide?
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide has a molecular weight of 440.58 g/mol, XLogP of 3.45, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide is sourced from PubChem (CID 123157989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).