3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide

C24H43N3O5S — CID 90741915

IUPAC3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
SMILESCNC(CSc1cc(O)n(CCC(=O)NCCCC(C)(C)OCCC(C)(C)C)c1O)C(C)=O
InChIInChI=1S/C24H43N3O5S/c1-17(28)18(25-7)16-33-19-15-21(30)27(22(19)31)13-9-20(29)26-12-8-10-24(5,6)32-14-11-23(2,3)4/h15,18,25,30-31H,8-14,16H2,1-7H3,(H,26,29)
InChIKeyWSDRHGGYRJNYQP-UHFFFAOYSA-N
MW485.69 g/mol
LogP3.69
Rot. Bonds15

About 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide

3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide (PubChem CID 90741915) has the molecular formula C24H43N3O5S and a molecular weight of 485.69 g/mol. Its IUPAC name is 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide.

Molecular Properties

Compound Name3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
PubChem CID90741915
Molecular FormulaC24H43N3O5S
Molecular Weight485.69 g/mol
Exact Mass485.29
IUPAC Name3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
SMILESCNC(CSc1cc(O)n(CCC(=O)NCCCC(C)(C)OCCC(C)(C)C)c1O)C(C)=O
InChIInChI=1S/C24H43N3O5S/c1-17(28)18(25-7)16-33-19-15-21(30)27(22(19)31)13-9-20(29)26-12-8-10-24(5,6)32-14-11-23(2,3)4/h15,18,25,30-31H,8-14,16H2,1-7H3,(H,26,29)
InChIKeyWSDRHGGYRJNYQP-UHFFFAOYSA-N
XLogP3.69
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide
CID 90797268
N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide
CID 90807905
3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide
CID 90851548
4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 90875631
4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide
CID 90893983
4-(1-Ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-4-methyl-3-(methylamino)pentan-2-one
CID 90933096
N-[1-amino-6-[3-[3-(2,3-diamino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 90942628
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
CID 90953222
4-(2,5-Dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
CID 90970917

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide?
The IUPAC name of 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide (CID 90741915) is 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide.
What is the SMILES notation for 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide?
The canonical SMILES for 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide is CNC(CSc1cc(O)n(CCC(=O)NCCCC(C)(C)OCCC(C)(C)C)c1O)C(C)=O.
What is the InChIKey of 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide?
The InChIKey is WSDRHGGYRJNYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O5S/c1-17(28)18(25-7)16-33-19-15-21(30)27(22(19)31)13-9-20(29)26-12-8-10-24(5,6)32-14-11-23(2,3)4/h15,18,25,30-31H,8-14,16H2,1-7H3,(H,26,29).
What are the key properties of 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide?
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide has a molecular weight of 485.69 g/mol, XLogP of 3.69, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide is sourced from PubChem (CID 90741915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).