N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

C23H30N4O5 — CID 52507090

IUPACN-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C23H30N4O5/c1-16(2)22(24-18(28)14-17-6-4-3-5-7-17)23(32)26-12-10-25(11-13-26)21(31)15-27-19(29)8-9-20(27)30/h3-7,16,22H,8-15H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyQOVJIBUEXAHBJC-QFIPXVFZSA-N
MW442.52 g/mol
LogP0.19
Rot. Bonds7

About N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (PubChem CID 52507090) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
PubChem CID52507090
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC NameN-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C23H30N4O5/c1-16(2)22(24-18(28)14-17-6-4-3-5-7-17)23(32)26-12-10-25(11-13-26)21(31)15-27-19(29)8-9-20(27)30/h3-7,16,22H,8-15H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyQOVJIBUEXAHBJC-QFIPXVFZSA-N
XLogP0.19
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119166665
N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41097168
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide;hydrochloride
CID 119373353
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
4-hydroxy-1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119251773
N-[1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 51327509
N-[1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 134021905
N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 42904601
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 119409765
N-[1-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-naphthalen-2-ylacetamide
CID 60578880
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41153208

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (CID 52507090) is N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The InChIKey is QOVJIBUEXAHBJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-16(2)22(24-18(28)14-17-6-4-3-5-7-17)23(32)26-12-10-25(11-13-26)21(31)15-27-19(29)8-9-20(27)30/h3-7,16,22H,8-15H2,1-2H3,(H,24,28)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide has a molecular weight of 442.52 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 52507090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).