5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide

C46H60N8O9S2 — CID 139210959

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 139210959) has the molecular formula C46H60N8O9S2 and a molecular weight of 933.17 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-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]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-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 139210959
• Molecular Formula: C46H60N8O9S2
• Molecular Weight: 933.17 g/mol
• Exact Mass: 932.39
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2cn(CC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C46H60N8O9S2/c1-32-10-16-36(17-11-32)65(59,60)52-38(45(57)49-34-12-14-35(15-13-34)53-20-24-63-25-21-53)28-33-29-54(40-7-3-2-6-37(33)40)30-43(56)48-19-23-62-27-26-61-22-18-47-42(55)9-5-4-8-41-44-39(31-64-41)50-46(58)51-44/h2-3,6-7,10-17,29,38-39,41,44,52H,4-5,8-9,18-28,30-31H2,1H3,(H,47,55)(H,48,56)(H,49,57)(H2,50,51,58)/t38-,39-,41-,44-/m0/s1
• InChIKey: JSFFDPTUNUNUEL-HDSJGGRQSA-N
• XLogP: 3.31
• TPSA: 210.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.17
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]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-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide (CID 139210959) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]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-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]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-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2cn(CC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c3ccccc23)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.

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-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is JSFFDPTUNUNUEL-HDSJGGRQSA-N. The full InChI is InChI=1S/C46H60N8O9S2/c1-32-10-16-36(17-11-32)65(59,60)52-38(45(57)49-34-12-14-35(15-13-34)53-20-24-63-25-21-53)28-33-29-54(40-7-3-2-6-37(33)40)30-43(56)48-19-23-62-27-26-61-22-18-47-42(55)9-5-4-8-41-44-39(31-64-41)50-46(58)51-44/h2-3,6-7,10-17,29,38-39,41,44,52H,4-5,8-9,18-28,30-31H2,1H3,(H,47,55)(H,48,56)(H,49,57)(H2,50,51,58)/t38-,39-,41-,44-/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-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 933.17 g/mol, XLogP of 3.31, 24 rotatable bonds, 6 hydrogen bond donors, and 12 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-[2-[2-[[2-[3-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-morpholin-4-ylanilino)-3-oxopropyl]indol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 139210959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).