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

C16H28N4O3S — CID 129149543

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

6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid (PubChem CID 129149543) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
• PubChem CID: 129149543
• Molecular Formula: C16H28N4O3S
• Molecular Weight: 356.49 g/mol
• Exact Mass: 356.19
• IUPAC Name: 6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
• SMILES: NC1=NC2C(CS[C@H]2CCCCC(=O)NCCCCCC(=O)O)N1
• InChI: InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11?,12-,15?/m0/s1
• InChIKey: IAJKFHSLWUNBII-AVERBVTBSA-N
• XLogP: 1.08
• TPSA: 116.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.49
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid?

The IUPAC name of 6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid (CID 129149543) is 6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid.

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

The canonical SMILES for 6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid is NC1=NC2C(CS[C@H]2CCCCC(=O)NCCCCCC(=O)O)N1.

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

The InChIKey is IAJKFHSLWUNBII-AVERBVTBSA-N. The full InChI is InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11?,12-,15?/m0/s1.

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

6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid has a molecular weight of 356.49 g/mol, XLogP of 1.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid is sourced from PubChem (CID 129149543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).