1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione

C15H26N2O3S2 — CID 134403434

IUPAC1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione
SMILESCC(C)(CCCCNC(O)CCCN1C(=O)C=CC1=O)SS
InChIInChI=1S/C15H26N2O3S2/c1-15(2,22-21)9-3-4-10-16-12(18)6-5-11-17-13(19)7-8-14(17)20/h7-8,12,16,18,21H,3-6,9-11H2,1-2H3
InChIKeyGWOQBGNIYKGFMJ-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.13
Rot. Bonds11

About 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione

1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione (PubChem CID 134403434) has the molecular formula C15H26N2O3S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione
PubChem CID134403434
Molecular FormulaC15H26N2O3S2
Molecular Weight346.52 g/mol
Exact Mass346.14
IUPAC Name1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione
SMILESCC(C)(CCCCNC(O)CCCN1C(=O)C=CC1=O)SS
InChIInChI=1S/C15H26N2O3S2/c1-15(2,22-21)9-3-4-10-16-12(18)6-5-11-17-13(19)7-8-14(17)20/h7-8,12,16,18,21H,3-6,9-11H2,1-2H3
InChIKeyGWOQBGNIYKGFMJ-UHFFFAOYSA-N
XLogP2.13
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-hydroxy-3-(propylamino)propyl]pyrrole-2,5-dione
CID 121263271
N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 146507151
5-(2,5-dioxopyrrol-1-yl)-2-[3-(2,5-dioxopyrrol-1-yl)propyl]pentanoic acid
CID 22078143
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
CID 70965533
5-(2,5-dioxopyrrol-1-yl)-2-methylpentanoic acid
CID 104683053
4-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 121327484
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
1-(4-methyldodecyl)pyrrole-2,5-dione
CID 70003100
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
1-butylpyrrole-2,5-dione;silane
CID 160820729
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
CID 54422331

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione (CID 134403434) is 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione is CC(C)(CCCCNC(O)CCCN1C(=O)C=CC1=O)SS.
What is the InChIKey of 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione?
The InChIKey is GWOQBGNIYKGFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S2/c1-15(2,22-21)9-3-4-10-16-12(18)6-5-11-17-13(19)7-8-14(17)20/h7-8,12,16,18,21H,3-6,9-11H2,1-2H3.
What are the key properties of 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione?
1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione has a molecular weight of 346.52 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione is sourced from PubChem (CID 134403434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).