[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C24H22N4O6 — CID 55927863

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C24H22N4O6/c1-13(29)26-20(9-14-11-25-19-6-4-3-5-16(14)19)24(33)34-12-21(30)27-15-7-8-17-18(10-15)23(32)28(2)22(17)31/h3-8,10-11,20,25H,9,12H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyURLNOSTYJJXCOH-FQEVSTJZSA-N
MW462.46 g/mol
LogP1.62
Rot. Bonds7

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 55927863) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID55927863
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C24H22N4O6/c1-13(29)26-20(9-14-11-25-19-6-4-3-5-16(14)19)24(33)34-12-21(30)27-15-7-8-17-18(10-15)23(32)28(2)22(17)31/h3-8,10-11,20,25H,9,12H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyURLNOSTYJJXCOH-FQEVSTJZSA-N
XLogP1.62
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936465
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849772
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 42235961
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573510
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
CID 40858233

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 55927863) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is URLNOSTYJJXCOH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-13(29)26-20(9-14-11-25-19-6-4-3-5-16(14)19)24(33)34-12-21(30)27-15-7-8-17-18(10-15)23(32)28(2)22(17)31/h3-8,10-11,20,25H,9,12H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 462.46 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55927863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).