methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate

C26H24N2O6 — CID 10766387

IUPACmethyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H24N2O6/c1-33-25(31)21(27-26(32)34-16-17-8-3-2-4-9-17)14-7-15-28-23(29)19-12-5-10-18-11-6-13-20(22(18)19)24(28)30/h2-6,8-13,21H,7,14-16H2,1H3,(H,27,32)/t21-/m0/s1
InChIKeyUSYLIJVSVJNVPY-NRFANRHFSA-N
MW460.49 g/mol
LogP3.68
Rot. Bonds8

About methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate

methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 10766387) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID10766387
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Namemethyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H24N2O6/c1-33-25(31)21(27-26(32)34-16-17-8-3-2-4-9-17)14-7-15-28-23(29)19-12-5-10-18-11-6-13-20(22(18)19)24(28)30/h2-6,8-13,21H,7,14-16H2,1H3,(H,27,32)/t21-/m0/s1
InChIKeyUSYLIJVSVJNVPY-NRFANRHFSA-N
XLogP3.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 102474081
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
CID 88878050
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate (CID 10766387) is methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@H](CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is USYLIJVSVJNVPY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-33-25(31)21(27-26(32)34-16-17-8-3-2-4-9-17)14-7-15-28-23(29)19-12-5-10-18-11-6-13-20(22(18)19)24(28)30/h2-6,8-13,21H,7,14-16H2,1H3,(H,27,32)/t21-/m0/s1.
What are the key properties of methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate?
methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 460.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 10766387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).