2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

C31H39N3O7 — CID 70047457

About 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 70047457) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• PubChem CID: 70047457
• Molecular Formula: C31H39N3O7
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.28
• IUPAC Name: 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• SMILES: CCOC(=O)[C@H](CCCCC1CCN(C(=O)c2ccccc2)CC1)NC1COc2ccccc2N(CC(=O)O)C1=O
• InChI: InChI=1S/C31H39N3O7/c1-2-40-31(39)24(32-25-21-41-27-15-9-8-14-26(27)34(30(25)38)20-28(35)36)13-7-6-10-22-16-18-33(19-17-22)29(37)23-11-4-3-5-12-23/h3-5,8-9,11-12,14-15,22,24-25,32H,2,6-7,10,13,16-21H2,1H3,(H,35,36)/t24-,25?/m0/s1
• InChIKey: KYPXYWYOVOEICH-SKCDSABHSA-N
• XLogP: 3.50
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The IUPAC name of 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (CID 70047457) is 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The canonical SMILES for 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)[C@H](CCCCC1CCN(C(=O)c2ccccc2)CC1)NC1COc2ccccc2N(CC(=O)O)C1=O.

What is the InChIKey of 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The InChIKey is KYPXYWYOVOEICH-SKCDSABHSA-N. The full InChI is InChI=1S/C31H39N3O7/c1-2-40-31(39)24(32-25-21-41-27-15-9-8-14-26(27)34(30(25)38)20-28(35)36)13-7-6-10-22-16-18-33(19-17-22)29(37)23-11-4-3-5-12-23/h3-5,8-9,11-12,14-15,22,24-25,32H,2,6-7,10,13,16-21H2,1H3,(H,35,36)/t24-,25?/m0/s1.

What are the key properties of 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 565.67 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 70047457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).