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

C24H35N3O6 — CID 54188688

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

2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 54188688) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• PubChem CID: 54188688
• Molecular Formula: C24H35N3O6
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.25
• IUPAC Name: 2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• SMILES: CCOC(=O)C(CCCCC1CCNCC1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O
• InChI: InChI=1S/C24H35N3O6/c1-2-32-24(31)18(8-4-3-7-17-11-13-25-14-12-17)26-19-16-33-21-10-6-5-9-20(21)27(23(19)30)15-22(28)29/h5-6,9-10,17-19,25-26H,2-4,7-8,11-16H2,1H3,(H,28,29)/t18?,19-/m0/s1
• InChIKey: PGYRJADZMZZNCQ-GGYWPGCISA-N
• XLogP: 1.95
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
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-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (CID 54188688) is 2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)C(CCCCC1CCNCC1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O.

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

The InChIKey is PGYRJADZMZZNCQ-GGYWPGCISA-N. The full InChI is InChI=1S/C24H35N3O6/c1-2-32-24(31)18(8-4-3-7-17-11-13-25-14-12-17)26-19-16-33-21-10-6-5-9-20(21)27(23(19)30)15-22(28)29/h5-6,9-10,17-19,25-26H,2-4,7-8,11-16H2,1H3,(H,28,29)/t18?,19-/m0/s1.

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

2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 461.56 g/mol, XLogP of 1.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 54188688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).