2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride

C28H32ClN3O8 — CID 70044588

IUPAC2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
SMILESCCOC(=O)[C@H](CCCCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)O)C1=O.Cl
InChIInChI=1S/C28H31N3O8.ClH/c1-2-38-28(37)20(12-4-3-9-15-30-25(34)18-10-5-6-11-19(18)26(30)35)29-21-17-39-23-14-8-7-13-22(23)31(27(21)36)16-24(32)33;/h5-8,10-11,13-14,20-21,29H,2-4,9,12,15-17H2,1H3,(H,32,33);1H/t20-,21?;/m0./s1
InChIKeyXAYKCQVYUWGFLB-FQQMSVSDSA-N
MW574.03 g/mol
LogP2.66
Rot. Bonds12

About 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride

2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride (PubChem CID 70044588) has the molecular formula C28H32ClN3O8 and a molecular weight of 574.03 g/mol. Its IUPAC name is 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
PubChem CID70044588
Molecular FormulaC28H32ClN3O8
Molecular Weight574.03 g/mol
Exact Mass573.19
IUPAC Name2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
SMILESCCOC(=O)[C@H](CCCCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)O)C1=O.Cl
InChIInChI=1S/C28H31N3O8.ClH/c1-2-38-28(37)20(12-4-3-9-15-30-25(34)18-10-5-6-11-19(18)26(30)35)29-21-17-39-23-14-8-7-13-22(23)31(27(21)36)16-24(32)33;/h5-8,10-11,13-14,20-21,29H,2-4,9,12,15-17H2,1H3,(H,32,33);1H/t20-,21?;/m0./s1
InChIKeyXAYKCQVYUWGFLB-FQQMSVSDSA-N
XLogP2.66
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.03
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride (CID 70044588) is 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride is CCOC(=O)[C@H](CCCCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)O)C1=O.Cl.
What is the InChIKey of 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride?
The InChIKey is XAYKCQVYUWGFLB-FQQMSVSDSA-N. The full InChI is InChI=1S/C28H31N3O8.ClH/c1-2-38-28(37)20(12-4-3-9-15-30-25(34)18-10-5-6-11-19(18)26(30)35)29-21-17-39-23-14-8-7-13-22(23)31(27(21)36)16-24(32)33;/h5-8,10-11,13-14,20-21,29H,2-4,9,12,15-17H2,1H3,(H,32,33);1H/t20-,21?;/m0./s1.
What are the key properties of 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride?
2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride has a molecular weight of 574.03 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride is sourced from PubChem (CID 70044588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).