benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate

C50H56N4O6 — CID 54199965

About benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate

benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate (PubChem CID 54199965) has the molecular formula C50H56N4O6 and a molecular weight of 809.02 g/mol. Its IUPAC name is benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate
• PubChem CID: 54199965
• Molecular Formula: C50H56N4O6
• Molecular Weight: 809.02 g/mol
• Exact Mass: 808.42
• IUPAC Name: benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate
• SMILES: C[C@H](CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)NCCCC(=O)OCc3ccccc3)cc2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C50H56N4O6/c1-36(59-34-38-15-6-4-7-16-38)32-52-50(2,3)31-46(55)53-44-29-28-41-19-10-13-22-45(41)54(49(44)58)33-37-24-26-40(27-25-37)42-20-11-12-21-43(42)48(57)51-30-14-23-47(56)60-35-39-17-8-5-9-18-39/h4-13,15-22,24-27,36,44,52H,14,23,28-35H2,1-3H3,(H,51,57)(H,53,55)/t36-,44-/m1/s1
• InChIKey: PONIBRKNINOBQA-CAZXVXRPSA-N
• XLogP: 7.93
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.02
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate?

The IUPAC name of benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate (CID 54199965) is benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate.

What is the SMILES notation for benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate?

The canonical SMILES for benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate is C[C@H](CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)NCCCC(=O)OCc3ccccc3)cc2)C1=O)OCc1ccccc1.

What is the InChIKey of benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate?

The InChIKey is PONIBRKNINOBQA-CAZXVXRPSA-N. The full InChI is InChI=1S/C50H56N4O6/c1-36(59-34-38-15-6-4-7-16-38)32-52-50(2,3)31-46(55)53-44-29-28-41-19-10-13-22-45(41)54(49(44)58)33-37-24-26-40(27-25-37)42-20-11-12-21-43(42)48(57)51-30-14-23-47(56)60-35-39-17-8-5-9-18-39/h4-13,15-22,24-27,36,44,52H,14,23,28-35H2,1-3H3,(H,51,57)(H,53,55)/t36-,44-/m1/s1.

What are the key properties of benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate?

benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate has a molecular weight of 809.02 g/mol, XLogP of 7.93, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate is sourced from PubChem (CID 54199965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).