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

C26H27N3O8 — CID 70047018

IUPAC2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C26H27N3O8/c1-2-36-26(35)18(10-7-13-28-23(32)16-8-3-4-9-17(16)24(28)33)27-19-15-37-21-12-6-5-11-20(21)29(25(19)34)14-22(30)31/h3-6,8-9,11-12,18-19,27H,2,7,10,13-15H2,1H3,(H,30,31)/t18-,19?/m0/s1
InChIKeyVEBZZYFJWVVNNO-OYKVQYDMSA-N
MW509.52 g/mol
LogP1.46
Rot. Bonds10

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

2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 70047018) has the molecular formula C26H27N3O8 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
PubChem CID70047018
Molecular FormulaC26H27N3O8
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Name2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C26H27N3O8/c1-2-36-26(35)18(10-7-13-28-23(32)16-8-3-4-9-17(16)24(28)33)27-19-15-37-21-12-6-5-11-20(21)29(25(19)34)14-22(30)31/h3-6,8-9,11-12,18-19,27H,2,7,10,13-15H2,1H3,(H,30,31)/t18-,19?/m0/s1
InChIKeyVEBZZYFJWVVNNO-OYKVQYDMSA-N
XLogP1.46
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The IUPAC name of 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (CID 70047018) is 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NC1COc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The InChIKey is VEBZZYFJWVVNNO-OYKVQYDMSA-N. The full InChI is InChI=1S/C26H27N3O8/c1-2-36-26(35)18(10-7-13-28-23(32)16-8-3-4-9-17(16)24(28)33)27-19-15-37-21-12-6-5-11-20(21)29(25(19)34)14-22(30)31/h3-6,8-9,11-12,18-19,27H,2,7,10,13-15H2,1H3,(H,30,31)/t18-,19?/m0/s1.
What are the key properties of 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 509.52 g/mol, XLogP of 1.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 70047018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).