benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate

C37H51N3O8 — CID 70044565

About benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate

benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate (PubChem CID 70044565) has the molecular formula C37H51N3O8 and a molecular weight of 665.83 g/mol. Its IUPAC name is benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate
• PubChem CID: 70044565
• Molecular Formula: C37H51N3O8
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.37
• IUPAC Name: benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)[C@H](CCCCCC1CCN(C(=O)OCc2ccccc2)CC1)NC1COc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C37H51N3O8/c1-5-45-35(43)29(17-11-7-8-14-27-20-22-39(23-21-27)36(44)47-25-28-15-9-6-10-16-28)38-30-26-46-32-19-13-12-18-31(32)40(34(30)42)24-33(41)48-37(2,3)4/h6,9-10,12-13,15-16,18-19,27,29-30,38H,5,7-8,11,14,17,20-26H2,1-4H3/t29-,30?/m0/s1
• InChIKey: OGZZJOPNKSDITJ-UFXYQILXSA-N
• XLogP: 5.64
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	5.64
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate (CID 70044565) is benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate is CCOC(=O)[C@H](CCCCCC1CCN(C(=O)OCc2ccccc2)CC1)NC1COc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate?

The InChIKey is OGZZJOPNKSDITJ-UFXYQILXSA-N. The full InChI is InChI=1S/C37H51N3O8/c1-5-45-35(43)29(17-11-7-8-14-27-20-22-39(23-21-27)36(44)47-25-28-15-9-6-10-16-28)38-30-26-46-32-19-13-12-18-31(32)40(34(30)42)24-33(41)48-37(2,3)4/h6,9-10,12-13,15-16,18-19,27,29-30,38H,5,7-8,11,14,17,20-26H2,1-4H3/t29-,30?/m0/s1.

What are the key properties of benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate?

benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate has a molecular weight of 665.83 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate is sourced from PubChem (CID 70044565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).