1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C20H31N5O8S2 — CID 10143344

About 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 10143344) has the molecular formula C20H31N5O8S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 10143344
• Molecular Formula: C20H31N5O8S2
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.16
• IUPAC Name: 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: NC1=NC2C(CSC2CCCCC(=O)NCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)N1
• InChI: InChI=1S/C20H31N5O8S2/c21-20-23-12-11-34-13(18(12)24-20)6-3-4-7-15(26)22-9-5-1-2-8-17(28)33-25-16(27)10-14(19(25)29)35(30,31)32/h12-14,18H,1-11H2,(H,22,26)(H3,21,23,24)(H,30,31,32)
• InChIKey: PYTNTNWQVBIPLH-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 197.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 10143344) is 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is NC1=NC2C(CSC2CCCCC(=O)NCCCCCC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)N1.

What is the InChIKey of 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is PYTNTNWQVBIPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O8S2/c21-20-23-12-11-34-13(18(12)24-20)6-3-4-7-15(26)22-9-5-1-2-8-17(28)33-25-16(27)10-14(19(25)29)35(30,31)32/h12-14,18H,1-11H2,(H,22,26)(H3,21,23,24)(H,30,31,32).

What are the key properties of 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 533.63 g/mol, XLogP of -0.53, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 10143344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).