[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid

C24H29N2O7P — CID 88878050

IUPAC[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C(CCCCCCN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H29N2O7P/c1-32-34(30,31)21(25-24(29)33-17-18-11-5-4-6-12-18)15-7-2-3-10-16-26-22(27)19-13-8-9-14-20(19)23(26)28/h4-6,8-9,11-14,21H,2-3,7,10,15-17H2,1H3,(H,25,29)(H,30,31)
InChIKeyMJVKDOOJYBWNRQ-UHFFFAOYSA-N
MW488.48 g/mol
LogP4.32
Rot. Bonds12

About [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid

[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid (PubChem CID 88878050) has the molecular formula C24H29N2O7P and a molecular weight of 488.48 g/mol. Its IUPAC name is [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
PubChem CID88878050
Molecular FormulaC24H29N2O7P
Molecular Weight488.48 g/mol
Exact Mass488.17
IUPAC Name[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C(CCCCCCN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H29N2O7P/c1-32-34(30,31)21(25-24(29)33-17-18-11-5-4-6-12-18)15-7-2-3-10-16-26-22(27)19-13-8-9-14-20(19)23(26)28/h4-6,8-9,11-14,21H,2-3,7,10,15-17H2,1H3,(H,25,29)(H,30,31)
InChIKeyMJVKDOOJYBWNRQ-UHFFFAOYSA-N
XLogP4.32
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766387
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
[(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium
CID 67826499
methoxy-[2,2,2-trifluoro-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11824259
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate
CID 118398283
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
CID 58067100
methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 102474081
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid?
The IUPAC name of [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid (CID 88878050) is [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid.
What is the SMILES notation for [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid?
The canonical SMILES for [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid is COP(=O)(O)C(CCCCCCN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1.
What is the InChIKey of [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid?
The InChIKey is MJVKDOOJYBWNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2O7P/c1-32-34(30,31)21(25-24(29)33-17-18-11-5-4-6-12-18)15-7-2-3-10-16-26-22(27)19-13-8-9-14-20(19)23(26)28/h4-6,8-9,11-14,21H,2-3,7,10,15-17H2,1H3,(H,25,29)(H,30,31).
What are the key properties of [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid?
[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid has a molecular weight of 488.48 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid is sourced from PubChem (CID 88878050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).