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

C24H37Cl2N3O6 — CID 70045152

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

2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride (PubChem CID 70045152) has the molecular formula C24H37Cl2N3O6 and a molecular weight of 534.48 g/mol. Its IUPAC name is 2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride
• PubChem CID: 70045152
• Molecular Formula: C24H37Cl2N3O6
• Molecular Weight: 534.48 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride
• SMILES: CCOC(=O)[C@H](CCCCC1CCNCC1)NC1COc2ccccc2N(CC(=O)O)C1=O.Cl.Cl
• InChI: InChI=1S/C24H35N3O6.2ClH/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);2*1H/t18-,19?;;/m0../s1
• InChIKey: VXMCAFYPDJDHQU-XMWICJOTSA-N
• XLogP: 2.79
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	2.79
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-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride?

The IUPAC name of 2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride (CID 70045152) is 2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride.

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

The canonical SMILES for 2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride is CCOC(=O)[C@H](CCCCC1CCNCC1)NC1COc2ccccc2N(CC(=O)O)C1=O.Cl.Cl.

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

The InChIKey is VXMCAFYPDJDHQU-XMWICJOTSA-N. The full InChI is InChI=1S/C24H35N3O6.2ClH/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);2*1H/t18-,19?;;/m0../s1.

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

2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride has a molecular weight of 534.48 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 70045152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).