5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide

C45H76N12O8S2 — CID 167328018

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide (PubChem CID 167328018) has the molecular formula C45H76N12O8S2 and a molecular weight of 977.31 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide
• PubChem CID: 167328018
• Molecular Formula: C45H76N12O8S2
• Molecular Weight: 977.31 g/mol
• Exact Mass: 976.54
• IUPAC Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide
• SMILES: C=CC(=O)NCCCN(CCCN(CCCNC(=O)C=C)C(=O)CCNCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)CCNCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
• InChI: InChI=1S/C45H76N12O8S2/c1-3-36(58)48-18-9-26-56(40(62)16-20-46-22-24-50-38(60)14-7-5-12-34-42-32(30-66-34)52-44(64)54-42)28-11-29-57(27-10-19-49-37(59)4-2)41(63)17-21-47-23-25-51-39(61)15-8-6-13-35-43-33(31-67-35)53-45(65)55-43/h3-4,32-35,42-43,46-47H,1-2,5-31H2,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H2,52,54,64)(H2,53,55,65)/t32-,33-,34-,35-,42-,43-/m1/s1
• InChIKey: DPJGNHCHUJLHMA-UELVEPRRSA-N
• XLogP: 0.06
• TPSA: 263.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.31
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide?

The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide (CID 167328018) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide?

The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide is C=CC(=O)NCCCN(CCCN(CCCNC(=O)C=C)C(=O)CCNCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)CCNCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.

What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide?

The InChIKey is DPJGNHCHUJLHMA-UELVEPRRSA-N. The full InChI is InChI=1S/C45H76N12O8S2/c1-3-36(58)48-18-9-26-56(40(62)16-20-46-22-24-50-38(60)14-7-5-12-34-42-32(30-66-34)52-44(64)54-42)28-11-29-57(27-10-19-49-37(59)4-2)41(63)17-21-47-23-25-51-39(61)15-8-6-13-35-43-33(31-67-35)53-45(65)55-43/h3-4,32-35,42-43,46-47H,1-2,5-31H2,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H2,52,54,64)(H2,53,55,65)/t32-,33-,34-,35-,42-,43-/m1/s1.

What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide?

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide has a molecular weight of 977.31 g/mol, XLogP of 0.06, 36 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-[3-[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-[3-(prop-2-enoylamino)propyl]amino]-3-oxopropyl]amino]ethyl]pentanamide is sourced from PubChem (CID 167328018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).