(2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one

C42H68N4O11S5 — CID 160620133

About (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one

(2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one (PubChem CID 160620133) has the molecular formula C42H68N4O11S5 and a molecular weight of 965.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one
• PubChem CID: 160620133
• Molecular Formula: C42H68N4O11S5
• Molecular Weight: 965.36 g/mol
• Exact Mass: 964.35
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one
• SMILES: CC(=O)CCCSSc1ccccn1.COCC(C)(CCC(=O)N(C)[C@@H](C)C(C)=O)SSCCCC(=O)ON1C(=O)CCC1=O.COCC(C)(S)CCC(=O)N(C)[C@@H](C)C(C)=O
• InChI: InChI=1S/C20H32N2O7S2.C12H23NO3S.C10H13NOS2/c1-14(15(2)23)21(4)16(24)10-11-20(3,13-28-5)31-30-12-6-7-19(27)29-22-17(25)8-9-18(22)26;1-9(10(2)14)13(4)11(15)6-7-12(3,17)8-16-5;1-9(12)5-4-8-13-14-10-6-2-3-7-11-10/h14H,6-13H2,1-5H3;9,17H,6-8H2,1-5H3;2-3,6-7H,4-5,8H2,1H3/t14-,20?;9-,12?;/m00./s1
• InChIKey: RGPGCQCJWAWXMY-CCEZPIPRSA-N
• XLogP: 7.10
• TPSA: 186.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.36
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one (CID 160620133) is (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one is CC(=O)CCCSSc1ccccn1.COCC(C)(CCC(=O)N(C)[C@@H](C)C(C)=O)SSCCCC(=O)ON1C(=O)CCC1=O.COCC(C)(S)CCC(=O)N(C)[C@@H](C)C(C)=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one?

The InChIKey is RGPGCQCJWAWXMY-CCEZPIPRSA-N. The full InChI is InChI=1S/C20H32N2O7S2.C12H23NO3S.C10H13NOS2/c1-14(15(2)23)21(4)16(24)10-11-20(3,13-28-5)31-30-12-6-7-19(27)29-22-17(25)8-9-18(22)26;1-9(10(2)14)13(4)11(15)6-7-12(3,17)8-16-5;1-9(12)5-4-8-13-14-10-6-2-3-7-11-10/h14H,6-13H2,1-5H3;9,17H,6-8H2,1-5H3;2-3,6-7H,4-5,8H2,1H3/t14-,20?;9-,12?;/m00./s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one?

(2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one has a molecular weight of 965.36 g/mol, XLogP of 7.10, 27 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one is sourced from PubChem (CID 160620133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).