[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate

C24H25N5O6 — CID 46198553

IUPAC[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1OC(=O)CN
InChIInChI=1S/C24H25N5O6/c1-13-2-4-16(9-19(13)35-21(31)10-25)27-24(34)26-11-14-3-5-17-15(8-14)12-29(23(17)33)18-6-7-20(30)28-22(18)32/h2-5,8-9,18H,6-7,10-12,25H2,1H3,(H2,26,27,34)(H,28,30,32)
InChIKeyINGRYZNPPCJESC-UHFFFAOYSA-N
MW479.49 g/mol
LogP0.94
Rot. Bonds6

About [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate

[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate (PubChem CID 46198553) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate.

Molecular Properties

Compound Name[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
PubChem CID46198553
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1OC(=O)CN
InChIInChI=1S/C24H25N5O6/c1-13-2-4-16(9-19(13)35-21(31)10-25)27-24(34)26-11-14-3-5-17-15(8-14)12-29(23(17)33)18-6-7-20(30)28-22(18)32/h2-5,8-9,18H,6-7,10-12,25H2,1H3,(H2,26,27,34)(H,28,30,32)
InChIKeyINGRYZNPPCJESC-UHFFFAOYSA-N
XLogP0.94
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate with MolForge

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Launch Full Analysis

Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-ethylpentyl)-4-methylphenyl]urea
CID 171561212
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
2-amino-N-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethyl]acetamide
CID 166154435
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(3-methoxy-5-propan-2-ylphenyl)urea
CID 172547328
(2S)-N-[(2S)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
CID 172602630
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate?
The IUPAC name of [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate (CID 46198553) is [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate.
What is the SMILES notation for [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate?
The canonical SMILES for [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate is Cc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1OC(=O)CN.
What is the InChIKey of [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate?
The InChIKey is INGRYZNPPCJESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6/c1-13-2-4-16(9-19(13)35-21(31)10-25)27-24(34)26-11-14-3-5-17-15(8-14)12-29(23(17)33)18-6-7-20(30)28-22(18)32/h2-5,8-9,18H,6-7,10-12,25H2,1H3,(H2,26,27,34)(H,28,30,32).
What are the key properties of [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate?
[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate has a molecular weight of 479.49 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate is sourced from PubChem (CID 46198553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).