ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate

C34H35N3O8 — CID 70044576

About ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate

ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate (PubChem CID 70044576) has the molecular formula C34H35N3O8 and a molecular weight of 613.67 g/mol. Its IUPAC name is ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate.

Molecular Properties

• Compound Name: ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate
• PubChem CID: 70044576
• Molecular Formula: C34H35N3O8
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.24
• IUPAC Name: ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate
• SMILES: CCOC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)OCc2ccccc2)C1=O
• InChI: InChI=1S/C34H35N3O8/c1-2-43-34(42)26(16-10-11-19-36-31(39)24-14-6-7-15-25(24)32(36)40)35-27-22-44-29-18-9-8-17-28(29)37(33(27)41)20-30(38)45-21-23-12-4-3-5-13-23/h3-9,12-15,17-18,26-27,35H,2,10-11,16,19-22H2,1H3/t26-,27?/m0/s1
• InChIKey: XHHVORRVNJJRDZ-QBHOUYDASA-N
• XLogP: 3.51
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate?

The IUPAC name of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate (CID 70044576) is ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate.

What is the SMILES notation for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate?

The canonical SMILES for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate is CCOC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)OCc2ccccc2)C1=O.

What is the InChIKey of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate?

The InChIKey is XHHVORRVNJJRDZ-QBHOUYDASA-N. The full InChI is InChI=1S/C34H35N3O8/c1-2-43-34(42)26(16-10-11-19-36-31(39)24-14-6-7-15-25(24)32(36)40)35-27-22-44-29-18-9-8-17-28(29)37(33(27)41)20-30(38)45-21-23-12-4-3-5-13-23/h3-9,12-15,17-18,26-27,35H,2,10-11,16,19-22H2,1H3/t26-,27?/m0/s1.

What are the key properties of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate?

ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate has a molecular weight of 613.67 g/mol, XLogP of 3.51, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2-[[4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoate is sourced from PubChem (CID 70044576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).