2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

C31H37N3O8 — CID 70045092

About 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 70045092) has the molecular formula C31H37N3O8 and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• PubChem CID: 70045092
• Molecular Formula: C31H37N3O8
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.26
• IUPAC Name: 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• SMILES: CCOC(=O)[C@H](CCCCCCCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)O)C1=O
• InChI: InChI=1S/C31H37N3O8/c1-2-41-31(40)23(32-24-20-42-26-17-11-10-16-25(26)34(30(24)39)19-27(35)36)15-7-5-3-4-6-12-18-33-28(37)21-13-8-9-14-22(21)29(33)38/h8-11,13-14,16-17,23-24,32H,2-7,12,15,18-20H2,1H3,(H,35,36)/t23-,24?/m0/s1
• InChIKey: IFXSMORUKURHMK-UXMRNZNESA-N
• XLogP: 3.41
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The IUPAC name of 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (CID 70045092) is 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The canonical SMILES for 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)[C@H](CCCCCCCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)O)C1=O.

What is the InChIKey of 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The InChIKey is IFXSMORUKURHMK-UXMRNZNESA-N. The full InChI is InChI=1S/C31H37N3O8/c1-2-41-31(40)23(32-24-20-42-26-17-11-10-16-25(26)34(30(24)39)19-27(35)36)15-7-5-3-4-6-12-18-33-28(37)21-13-8-9-14-22(21)29(33)38/h8-11,13-14,16-17,23-24,32H,2-7,12,15,18-20H2,1H3,(H,35,36)/t23-,24?/m0/s1.

What are the key properties of 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 579.65 g/mol, XLogP of 3.41, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 70045092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).