benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate

C31H39N3O8 — CID 56620696

About benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate

benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate (PubChem CID 56620696) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate
• PubChem CID: 56620696
• Molecular Formula: C31H39N3O8
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.27
• IUPAC Name: benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)[C@H](CCCC1CCN(C(=O)OCc2ccccc2)CC1)NOC(=O)CN1C(=O)CCOc2ccccc21
• InChI: InChI=1S/C31H39N3O8/c1-2-39-30(37)25(32-42-29(36)21-34-26-13-6-7-14-27(26)40-20-17-28(34)35)12-8-11-23-15-18-33(19-16-23)31(38)41-22-24-9-4-3-5-10-24/h3-7,9-10,13-14,23,25,32H,2,8,11-12,15-22H2,1H3/t25-/m0/s1
• InChIKey: WGFZBKZHAMKGAC-VWLOTQADSA-N
• XLogP: 4.00
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate (CID 56620696) is benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate is CCOC(=O)[C@H](CCCC1CCN(C(=O)OCc2ccccc2)CC1)NOC(=O)CN1C(=O)CCOc2ccccc21.

What is the InChIKey of benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate?

The InChIKey is WGFZBKZHAMKGAC-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-2-39-30(37)25(32-42-29(36)21-34-26-13-6-7-14-27(26)40-20-17-28(34)35)12-8-11-23-15-18-33(19-16-23)31(38)41-22-24-9-4-3-5-10-24/h3-7,9-10,13-14,23,25,32H,2,8,11-12,15-22H2,1H3/t25-/m0/s1.

What are the key properties of benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate?

benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate has a molecular weight of 581.67 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(4S)-5-ethoxy-5-oxo-4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]oxyamino]pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 56620696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).