N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide

C22H38N4O4S3 — CID 156598803

About N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide

N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide (PubChem CID 156598803) has the molecular formula C22H38N4O4S3 and a molecular weight of 518.77 g/mol. Its IUPAC name is N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide
• PubChem CID: 156598803
• Molecular Formula: C22H38N4O4S3
• Molecular Weight: 518.77 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide
• SMILES: O=C(CCCC[C@@H]1CCSS1)NCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
• InChI: InChI=1S/C22H38N4O4S3/c27-19(7-3-1-5-16-9-14-32-33-16)23-10-12-30-13-11-24-20(28)8-4-2-6-18-21-17(15-31-18)25-22(29)26-21/h16-18,21H,1-15H2,(H,23,27)(H,24,28)(H2,25,26,29)/t16-,17-,18-,21-/m1/s1
• InChIKey: LJZDYVXPZRTHDQ-NEYJZJCJSA-N
• XLogP: 2.68
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.77
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide?

The IUPAC name of N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide (CID 156598803) is N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide.

What is the SMILES notation for N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide?

The canonical SMILES for N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide is O=C(CCCC[C@@H]1CCSS1)NCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.

What is the InChIKey of N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide?

The InChIKey is LJZDYVXPZRTHDQ-NEYJZJCJSA-N. The full InChI is InChI=1S/C22H38N4O4S3/c27-19(7-3-1-5-16-9-14-32-33-16)23-10-12-30-13-11-24-20(28)8-4-2-6-18-21-17(15-31-18)25-22(29)26-21/h16-18,21H,1-15H2,(H,23,27)(H,24,28)(H2,25,26,29)/t16-,17-,18-,21-/m1/s1.

What are the key properties of N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide?

N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide has a molecular weight of 518.77 g/mol, XLogP of 2.68, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide is sourced from PubChem (CID 156598803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).