5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide

C49H56N6O8S — CID 11686609

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide (PubChem CID 11686609) has the molecular formula C49H56N6O8S and a molecular weight of 889.09 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-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]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-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide
• PubChem CID: 11686609
• Molecular Formula: C49H56N6O8S
• Molecular Weight: 889.09 g/mol
• Exact Mass: 888.39
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide
• SMILES: C[C@H](NC(=O)Cc1cccc(C(=O)c2ccccc2)c1)C(=O)N[C@H]1C(=O)N(C)c2cc(OCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)ccc2O[C@H]1c1ccccc1
• InChI: InChI=1S/C49H56N6O8S/c1-31(51-42(57)28-32-15-14-20-35(27-32)45(58)33-16-6-3-7-17-33)47(59)53-44-46(34-18-8-4-9-19-34)63-39-24-23-36(29-38(39)55(2)48(44)60)62-26-13-5-12-25-50-41(56)22-11-10-21-40-43-37(30-64-40)52-49(61)54-43/h3-4,6-9,14-20,23-24,27,29,31,37,40,43-44,46H,5,10-13,21-22,25-26,28,30H2,1-2H3,(H,50,56)(H,51,57)(H,53,59)(H2,52,54,61)/t31-,37-,40-,43-,44+,46-/m0/s1
• InChIKey: AHXBYVPGTZXMQM-PZICLGHJSA-N
• XLogP: 5.64
• TPSA: 184.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.09
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]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-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide (CID 11686609) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]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-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]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-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide is C[C@H](NC(=O)Cc1cccc(C(=O)c2ccccc2)c1)C(=O)N[C@H]1C(=O)N(C)c2cc(OCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)ccc2O[C@H]1c1ccccc1.

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-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide?

The InChIKey is AHXBYVPGTZXMQM-PZICLGHJSA-N. The full InChI is InChI=1S/C49H56N6O8S/c1-31(51-42(57)28-32-15-14-20-35(27-32)45(58)33-16-6-3-7-17-33)47(59)53-44-46(34-18-8-4-9-19-34)63-39-24-23-36(29-38(39)55(2)48(44)60)62-26-13-5-12-25-50-41(56)22-11-10-21-40-43-37(30-64-40)52-49(61)54-43/h3-4,6-9,14-20,23-24,27,29,31,37,40,43-44,46H,5,10-13,21-22,25-26,28,30H2,1-2H3,(H,50,56)(H,51,57)(H,53,59)(H2,52,54,61)/t31-,37-,40-,43-,44+,46-/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-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide has a molecular weight of 889.09 g/mol, XLogP of 5.64, 20 rotatable bonds, 5 hydrogen bond donors, and 9 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-[5-[[(2S,3R)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-5-methyl-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-7-yl]oxy]pentyl]pentanamide is sourced from PubChem (CID 11686609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).