(2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate

C26H46N2O8S2 — CID 166931257

About (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate

(2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate (PubChem CID 166931257) has the molecular formula C26H46N2O8S2 and a molecular weight of 578.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate
• PubChem CID: 166931257
• Molecular Formula: C26H46N2O8S2
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.27
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate
• SMILES: CCCC(CCOC(=O)NC(C)(C)CCOC(C)C)SSC(CCC)CCOC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C26H46N2O8S2/c1-7-9-20(13-16-34-24(31)27-26(5,6)15-18-33-19(3)4)37-38-21(10-8-2)14-17-35-25(32)36-28-22(29)11-12-23(28)30/h19-21H,7-18H2,1-6H3,(H,27,31)
• InChIKey: SRAQOLLWJWUDGY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate (CID 166931257) is (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate is CCCC(CCOC(=O)NC(C)(C)CCOC(C)C)SSC(CCC)CCOC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate?

The InChIKey is SRAQOLLWJWUDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O8S2/c1-7-9-20(13-16-34-24(31)27-26(5,6)15-18-33-19(3)4)37-38-21(10-8-2)14-17-35-25(32)36-28-22(29)11-12-23(28)30/h19-21H,7-18H2,1-6H3,(H,27,31).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate?

(2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate has a molecular weight of 578.79 g/mol, XLogP of 6.02, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[1-[(2-methyl-4-propan-2-yloxybutan-2-yl)carbamoyloxy]hexan-3-yldisulfanyl]hexyl carbonate is sourced from PubChem (CID 166931257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).