sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C26H42N5NaO9S2 — CID 24899065

About sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 24899065) has the molecular formula C26H42N5NaO9S2 and a molecular weight of 655.77 g/mol. Its IUPAC name is sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• PubChem CID: 24899065
• Molecular Formula: C26H42N5NaO9S2
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.23
• IUPAC Name: sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• SMILES: O=C(CCCCCNC(=O)CCCCC1SCC2NCNC21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
• InChI: InChI=1S/C26H43N5O9S2.Na/c32-21(27-14-8-2-4-12-24(35)40-31-23(34)15-20(26(31)36)42(37,38)39)10-3-1-7-13-28-22(33)11-6-5-9-19-25-18(16-41-19)29-17-30-25;/h18-20,25,29-30H,1-17H2,(H,27,32)(H,28,33)(H,37,38,39);/q;+1/p-1
• InChIKey: LEEZARKGANLNEL-UHFFFAOYSA-M
• XLogP: -2.96
• TPSA: 203.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The IUPAC name of sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 24899065) is sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

What is the SMILES notation for sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The canonical SMILES for sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCCCCNC(=O)CCCCC1SCC2NCNC21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].

What is the InChIKey of sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

The InChIKey is LEEZARKGANLNEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H43N5O9S2.Na/c32-21(27-14-8-2-4-12-24(35)40-31-23(34)15-20(26(31)36)42(37,38)39)10-3-1-7-13-28-22(33)11-6-5-9-19-25-18(16-41-19)29-17-30-25;/h18-20,25,29-30H,1-17H2,(H,27,32)(H,28,33)(H,37,38,39);/q;+1/p-1.

What are the key properties of sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?

sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 655.77 g/mol, XLogP of -2.96, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[6-[6-[5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 24899065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).