3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid

C22H28N4O4 — CID 70155931

IUPAC3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid
SMILESN#Cc1ccc(N2CCN(CC(=O)NC(CC(=O)O)C3CCCCC3)C(=O)C2)cc1
InChIInChI=1S/C22H28N4O4/c23-13-16-6-8-18(9-7-16)25-10-11-26(21(28)15-25)14-20(27)24-19(12-22(29)30)17-4-2-1-3-5-17/h6-9,17,19H,1-5,10-12,14-15H2,(H,24,27)(H,29,30)
InChIKeySFPMRIKMOVNOHT-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.75
Rot. Bonds7

About 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid

3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 70155931) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid
PubChem CID70155931
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid
SMILESN#Cc1ccc(N2CCN(CC(=O)NC(CC(=O)O)C3CCCCC3)C(=O)C2)cc1
InChIInChI=1S/C22H28N4O4/c23-13-16-6-8-18(9-7-16)25-10-11-26(21(28)15-25)14-20(27)24-19(12-22(29)30)17-4-2-1-3-5-17/h6-9,17,19H,1-5,10-12,14-15H2,(H,24,27)(H,29,30)
InChIKeySFPMRIKMOVNOHT-UHFFFAOYSA-N
XLogP1.75
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid with MolForge

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Related Compounds

2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetic acid
CID 18321661
2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18321675
2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18328788
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid
CID 18328869
2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328793
(2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid
CID 70068886
N-(2-amino-1-cyclopentylethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 106737272
4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 64681400
3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 81361638
1-(4-cyanophenyl)azocane-2-carboxylic acid
CID 114239766
3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile
CID 117013635
4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102846620

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid (CID 70155931) is 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid is N#Cc1ccc(N2CCN(CC(=O)NC(CC(=O)O)C3CCCCC3)C(=O)C2)cc1.
What is the InChIKey of 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is SFPMRIKMOVNOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c23-13-16-6-8-18(9-7-16)25-10-11-26(21(28)15-25)14-20(27)24-19(12-22(29)30)17-4-2-1-3-5-17/h6-9,17,19H,1-5,10-12,14-15H2,(H,24,27)(H,29,30).
What are the key properties of 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid?
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 412.49 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 70155931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).