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

C24H43N3O6S — CID 91458079

IUPAC3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
SMILESCNC(CSc1cc(O)n(CCC(=O)NCCCC(C)(C)OCCC(C)(C)OC)c1O)C(C)=O
InChIInChI=1S/C24H43N3O6S/c1-17(28)18(25-6)16-34-19-15-21(30)27(22(19)31)13-9-20(29)26-12-8-10-24(4,5)33-14-11-23(2,3)32-7/h15,18,25,30-31H,8-14,16H2,1-7H3,(H,26,29)
InChIKeyJBXAPNNUBMUADG-UHFFFAOYSA-N
MW501.69 g/mol
LogP3.07
Rot. Bonds17

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

3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide (PubChem CID 91458079) has the molecular formula C24H43N3O6S and a molecular weight of 501.69 g/mol. Its IUPAC name is 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide.

Molecular Properties

Compound Name3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
PubChem CID91458079
Molecular FormulaC24H43N3O6S
Molecular Weight501.69 g/mol
Exact Mass501.29
IUPAC Name3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
SMILESCNC(CSc1cc(O)n(CCC(=O)NCCCC(C)(C)OCCC(C)(C)OC)c1O)C(C)=O
InChIInChI=1S/C24H43N3O6S/c1-17(28)18(25-6)16-34-19-15-21(30)27(22(19)31)13-9-20(29)26-12-8-10-24(4,5)33-14-11-23(2,3)32-7/h15,18,25,30-31H,8-14,16H2,1-7H3,(H,26,29)
InChIKeyJBXAPNNUBMUADG-UHFFFAOYSA-N
XLogP3.07
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide?
The IUPAC name of 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide (CID 91458079) is 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide.
What is the SMILES notation for 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide?
The canonical SMILES for 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide is CNC(CSc1cc(O)n(CCC(=O)NCCCC(C)(C)OCCC(C)(C)OC)c1O)C(C)=O.
What is the InChIKey of 3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide?
The InChIKey is JBXAPNNUBMUADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O6S/c1-17(28)18(25-6)16-34-19-15-21(30)27(22(19)31)13-9-20(29)26-12-8-10-24(4,5)33-14-11-23(2,3)32-7/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-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide?
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide has a molecular weight of 501.69 g/mol, XLogP of 3.07, 17 rotatable bonds, 4 hydrogen bond donors, and 9 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-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide is sourced from PubChem (CID 91458079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).