(2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one

C36H54F6N4O7S5 — CID 160670763

About (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one

(2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one (PubChem CID 160670763) has the molecular formula C36H54F6N4O7S5 and a molecular weight of 929.17 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one
• PubChem CID: 160670763
• Molecular Formula: C36H54F6N4O7S5
• Molecular Weight: 929.17 g/mol
• Exact Mass: 928.25
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one
• SMILES: CC(=O)CCCSSc1ccccn1.CC(=O)[C@H](C)N(C)C(CCS)C(F)(F)F.CC(=O)[C@H](C)N(C)C(CCSSCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F
• InChI: InChI=1S/C17H25F3N2O5S2.C10H13NOS2.C9H16F3NOS/c1-11(12(2)23)21(3)13(17(18,19)20)8-10-29-28-9-4-5-16(26)27-22-14(24)6-7-15(22)25;1-9(12)5-4-8-13-14-10-6-2-3-7-11-10;1-6(7(2)14)13(3)8(4-5-15)9(10,11)12/h11,13H,4-10H2,1-3H3;2-3,6-7H,4-5,8H2,1H3;6,8,15H,4-5H2,1-3H3/t11-,13?;;6-,8?/m0.0/s1
• InChIKey: RMWZROBUFJPSSH-PGXYWZHHSA-N
• XLogP: 8.32
• TPSA: 134.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.17
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one (CID 160670763) is (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one is CC(=O)CCCSSc1ccccn1.CC(=O)[C@H](C)N(C)C(CCS)C(F)(F)F.CC(=O)[C@H](C)N(C)C(CCSSCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one?

The InChIKey is RMWZROBUFJPSSH-PGXYWZHHSA-N. The full InChI is InChI=1S/C17H25F3N2O5S2.C10H13NOS2.C9H16F3NOS/c1-11(12(2)23)21(3)13(17(18,19)20)8-10-29-28-9-4-5-16(26)27-22-14(24)6-7-15(22)25;1-9(12)5-4-8-13-14-10-6-2-3-7-11-10;1-6(7(2)14)13(3)8(4-5-15)9(10,11)12/h11,13H,4-10H2,1-3H3;2-3,6-7H,4-5,8H2,1H3;6,8,15H,4-5H2,1-3H3/t11-,13?;;6-,8?/m0.0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one?

(2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one has a molecular weight of 929.17 g/mol, XLogP of 8.32, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanoate;(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one;5-(pyridin-2-yldisulfanyl)pentan-2-one is sourced from PubChem (CID 160670763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).