2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

C32H39N3O8 — CID 54187694

About 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 54187694) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• PubChem CID: 54187694
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• SMILES: CCOC(=O)C(CCCCCCCCCN1C(=O)c2ccccc2C1=O)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O
• InChI: InChI=1S/C32H39N3O8/c1-2-42-32(41)24(33-25-21-43-27-18-12-11-17-26(27)35(31(25)40)20-28(36)37)16-8-6-4-3-5-7-13-19-34-29(38)22-14-9-10-15-23(22)30(34)39/h9-12,14-15,17-18,24-25,33H,2-8,13,16,19-21H2,1H3,(H,36,37)/t24?,25-/m0/s1
• InChIKey: PGGCLJGIWZEZPH-BBMPLOMVSA-N
• XLogP: 3.80
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.80
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-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (CID 54187694) is 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The canonical SMILES for 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)C(CCCCCCCCCN1C(=O)c2ccccc2C1=O)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O.

What is the InChIKey of 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The InChIKey is PGGCLJGIWZEZPH-BBMPLOMVSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-2-42-32(41)24(33-25-21-43-27-18-12-11-17-26(27)35(31(25)40)20-28(36)37)16-8-6-4-3-5-7-13-19-34-29(38)22-14-9-10-15-23(22)30(34)39/h9-12,14-15,17-18,24-25,33H,2-8,13,16,19-21H2,1H3,(H,36,37)/t24?,25-/m0/s1.

What are the key properties of 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 593.68 g/mol, XLogP of 3.80, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 54187694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).