(2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide

C54H56BF2N7O7 — CID 11614955

About (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide

(2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide (PubChem CID 11614955) has the molecular formula C54H56BF2N7O7 and a molecular weight of 963.89 g/mol. Its IUPAC name is (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
• PubChem CID: 11614955
• Molecular Formula: C54H56BF2N7O7
• Molecular Weight: 963.89 g/mol
• Exact Mass: 963.43
• IUPAC Name: (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
• SMILES: Cc1cc(C)n(B(F)F)c1/C=C1\C=CC(CCC(=O)NCCCCCNC(=O)CN2C(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)Cc3cccc(C(=O)c4ccccc4)c3)[C@@H](c3ccccc3)Oc3ccccc32)=N1
• InChI: InChI=1S/C54H56BF2N7O7/c1-35-30-36(2)64(55(56)57)45(35)33-43-25-24-42(61-43)26-27-47(65)58-28-13-6-14-29-59-49(67)34-63-44-22-11-12-23-46(44)71-52(40-19-9-5-10-20-40)50(54(63)70)62-53(69)37(3)60-48(66)32-38-16-15-21-41(31-38)51(68)39-17-7-4-8-18-39/h4-5,7-12,15-25,30-31,33,37,50,52H,6,13-14,26-29,32,34H2,1-3H3,(H,58,65)(H,59,67)(H,60,66)(H,62,69)/b43-33+/t37-,50+,52-/m1/s1
• InChIKey: GHLIBTXYKLPENN-VAZVISKJSA-N
• XLogP: 7.04
• TPSA: 180.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.89
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?

The IUPAC name of (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide (CID 11614955) is (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide.

What is the SMILES notation for (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?

The canonical SMILES for (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide is Cc1cc(C)n(B(F)F)c1/C=C1\C=CC(CCC(=O)NCCCCCNC(=O)CN2C(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)Cc3cccc(C(=O)c4ccccc4)c3)[C@@H](c3ccccc3)Oc3ccccc32)=N1.

What is the InChIKey of (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?

The InChIKey is GHLIBTXYKLPENN-VAZVISKJSA-N. The full InChI is InChI=1S/C54H56BF2N7O7/c1-35-30-36(2)64(55(56)57)45(35)33-43-25-24-42(61-43)26-27-47(65)58-28-13-6-14-29-59-49(67)34-63-44-22-11-12-23-46(44)71-52(40-19-9-5-10-20-40)50(54(63)70)62-53(69)37(3)60-48(66)32-38-16-15-21-41(31-38)51(68)39-17-7-4-8-18-39/h4-5,7-12,15-25,30-31,33,37,50,52H,6,13-14,26-29,32,34H2,1-3H3,(H,58,65)(H,59,67)(H,60,66)(H,62,69)/b43-33+/t37-,50+,52-/m1/s1.

What are the key properties of (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide?

(2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide has a molecular weight of 963.89 g/mol, XLogP of 7.04, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(3-benzoylphenyl)acetyl]amino]-N-[(2R,3S)-5-[2-[5-[3-[(5E)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentylamino]-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide is sourced from PubChem (CID 11614955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).