3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide

C15H25N3O4S — CID 91544813

IUPAC3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide
SMILESCCCCNC(=O)CCn1c(O)cc(SCC(N)C(C)=O)c1O
InChIInChI=1S/C15H25N3O4S/c1-3-4-6-17-13(20)5-7-18-14(21)8-12(15(18)22)23-9-11(16)10(2)19/h8,11,21-22H,3-7,9,16H2,1-2H3,(H,17,20)
InChIKeyFVYIGMKHCHNJOJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.21
Rot. Bonds10

About 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide

3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide (PubChem CID 91544813) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide.

Molecular Properties

Compound Name3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide
PubChem CID91544813
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide
SMILESCCCCNC(=O)CCn1c(O)cc(SCC(N)C(C)=O)c1O
InChIInChI=1S/C15H25N3O4S/c1-3-4-6-17-13(20)5-7-18-14(21)8-12(15(18)22)23-9-11(16)10(2)19/h8,11,21-22H,3-7,9,16H2,1-2H3,(H,17,20)
InChIKeyFVYIGMKHCHNJOJ-UHFFFAOYSA-N
XLogP1.21
TPSA117.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide?
The IUPAC name of 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide (CID 91544813) is 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide.
What is the SMILES notation for 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide?
The canonical SMILES for 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide is CCCCNC(=O)CCn1c(O)cc(SCC(N)C(C)=O)c1O.
What is the InChIKey of 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide?
The InChIKey is FVYIGMKHCHNJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-3-4-6-17-13(20)5-7-18-14(21)8-12(15(18)22)23-9-11(16)10(2)19/h8,11,21-22H,3-7,9,16H2,1-2H3,(H,17,20).
What are the key properties of 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide?
3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide has a molecular weight of 343.45 g/mol, XLogP of 1.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-3-oxobutyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-butylpropanamide is sourced from PubChem (CID 91544813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).