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

C49H57N7O7S — CID 11650882

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

4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide (PubChem CID 11650882) has the molecular formula C49H57N7O7S and a molecular weight of 888.10 g/mol. Its IUPAC name is 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide.

Molecular Properties

• Compound Name: 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide
• PubChem CID: 11650882
• Molecular Formula: C49H57N7O7S
• Molecular Weight: 888.10 g/mol
• Exact Mass: 887.40
• IUPAC Name: 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide
• SMILES: C[C@H](NC(=O)Cc1cccc(C(=O)c2ccccc2)c1)C(=O)N[C@H]1CN(CC(=O)NCCCCCNC(=O)CCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccccc2O[C@H]1c1ccccc1
• InChI: InChI=1S/C49H57N7O7S/c1-32(52-43(58)28-33-15-13-20-36(27-33)46(60)34-16-5-2-6-17-34)48(61)53-37-29-56(39-21-9-10-22-40(39)63-47(37)35-18-7-3-8-19-35)30-44(59)51-26-12-4-11-25-50-42(57)24-14-23-41-45-38(31-64-41)54-49(62)55-45/h2-3,5-10,13,15-22,27,32,37-38,41,45,47H,4,11-12,14,23-26,28-31H2,1H3,(H,50,57)(H,51,59)(H,52,58)(H,53,61)(H2,54,55,62)/t32-,37-,38-,41-,45-,47-/m0/s1
• InChIKey: CBRSJOJMESKGSE-IVVLUSJUSA-N
• XLogP: 4.83
• TPSA: 187.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.10
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	6
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 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide?

The IUPAC name of 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide (CID 11650882) is 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide.

What is the SMILES notation for 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide?

The canonical SMILES for 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide is C[C@H](NC(=O)Cc1cccc(C(=O)c2ccccc2)c1)C(=O)N[C@H]1CN(CC(=O)NCCCCCNC(=O)CCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccccc2O[C@H]1c1ccccc1.

What is the InChIKey of 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide?

The InChIKey is CBRSJOJMESKGSE-IVVLUSJUSA-N. The full InChI is InChI=1S/C49H57N7O7S/c1-32(52-43(58)28-33-15-13-20-36(27-33)46(60)34-16-5-2-6-17-34)48(61)53-37-29-56(39-21-9-10-22-40(39)63-47(37)35-18-7-3-8-19-35)30-44(59)51-26-12-4-11-25-50-42(57)24-14-23-41-45-38(31-64-41)54-49(62)55-45/h2-3,5-10,13,15-22,27,32,37-38,41,45,47H,4,11-12,14,23-26,28-31H2,1H3,(H,50,57)(H,51,59)(H,52,58)(H,53,61)(H2,54,55,62)/t32-,37-,38-,41-,45-,47-/m0/s1.

What are the key properties of 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide?

4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide has a molecular weight of 888.10 g/mol, XLogP of 4.83, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[[2-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzoylphenyl)acetyl]amino]propanoyl]amino]-2-phenyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]acetyl]amino]pentyl]butanamide is sourced from PubChem (CID 11650882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).