5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide

C38H49N9O6S3 — CID 139474085

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide (PubChem CID 139474085) has the molecular formula C38H49N9O6S3 and a molecular weight of 824.07 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide
• PubChem CID: 139474085
• Molecular Formula: C38H49N9O6S3
• Molecular Weight: 824.07 g/mol
• Exact Mass: 823.30
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCSSCCC(=O)NCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
• InChI: InChI=1S/C38H49N9O6S3/c48-31(12-6-5-11-30-37-28(24-54-30)42-38(52)43-37)41-18-22-56-55-21-15-33(50)40-17-20-53-19-16-39-32(49)13-14-34(51)47-23-25-7-1-2-8-26(25)35-36(45-46-44-35)27-9-3-4-10-29(27)47/h1-4,7-10,28,30,37H,5-6,11-24H2,(H,39,49)(H,40,50)(H,41,48)(H2,42,43,52)(H,44,45,46)/t28-,30-,37-/m0/s1
• InChIKey: ORDVZOMISHOABW-QLBDATJOSA-N
• XLogP: 3.63
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.07
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide (CID 139474085) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCSSCCC(=O)NCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide?

The InChIKey is ORDVZOMISHOABW-QLBDATJOSA-N. The full InChI is InChI=1S/C38H49N9O6S3/c48-31(12-6-5-11-30-37-28(24-54-30)42-38(52)43-37)41-18-22-56-55-21-15-33(50)40-17-20-53-19-16-39-32(49)13-14-34(51)47-23-25-7-1-2-8-26(25)35-36(45-46-44-35)27-9-3-4-10-29(27)47/h1-4,7-10,28,30,37H,5-6,11-24H2,(H,39,49)(H,40,50)(H,41,48)(H2,42,43,52)(H,44,45,46)/t28-,30-,37-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide has a molecular weight of 824.07 g/mol, XLogP of 3.63, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[3-oxo-3-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethylamino]propyl]disulfanyl]ethyl]pentanamide is sourced from PubChem (CID 139474085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).