3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid

C20H34N4O7S3 — CID 4550488

About 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid

3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid (PubChem CID 4550488) has the molecular formula C20H34N4O7S3 and a molecular weight of 538.71 g/mol. Its IUPAC name is 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid
• PubChem CID: 4550488
• Molecular Formula: C20H34N4O7S3
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.16
• IUPAC Name: 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid
• SMILES: COS(=O)(=S)CC(NC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O
• InChI: InChI=1S/C20H34N4O7S3/c1-31-34(30,32)12-14(19(27)28)22-17(26)9-3-2-6-10-21-16(25)8-5-4-7-15-18-13(11-33-15)23-20(29)24-18/h13-15,18H,2-12H2,1H3,(H,21,25)(H,22,26)(H,27,28)(H2,23,24,29)
• InChIKey: XQYMCIPEAYWHJD-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid?

The IUPAC name of 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid (CID 4550488) is 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid.

What is the SMILES notation for 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid?

The canonical SMILES for 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid is COS(=O)(=S)CC(NC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O.

What is the InChIKey of 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid?

The InChIKey is XQYMCIPEAYWHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O7S3/c1-31-34(30,32)12-14(19(27)28)22-17(26)9-3-2-6-10-21-16(25)8-5-4-7-15-18-13(11-33-15)23-20(29)24-18/h13-15,18H,2-12H2,1H3,(H,21,25)(H,22,26)(H,27,28)(H2,23,24,29).

What are the key properties of 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid?

3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid has a molecular weight of 538.71 g/mol, XLogP of 0.27, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxysulfonothioyl-2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoic acid is sourced from PubChem (CID 4550488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).