2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate

C23H23N4O4- — CID 18321675

IUPAC2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
SMILESN#Cc1ccc(N2CCN(CC(=O)NCC(Cc3ccccc3)C(=O)[O-])C(=O)C2)cc1
InChIInChI=1S/C23H24N4O4/c24-13-18-6-8-20(9-7-18)26-10-11-27(22(29)16-26)15-21(28)25-14-19(23(30)31)12-17-4-2-1-3-5-17/h1-9,19H,10-12,14-16H2,(H,25,28)(H,30,31)/p-1
InChIKeyCYHUWTUGOFOVBP-UHFFFAOYSA-M
MW419.46 g/mol
LogP-0.07
Rot. Bonds8

About 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate

2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate (PubChem CID 18321675) has the molecular formula C23H23N4O4- and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Name2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
PubChem CID18321675
Molecular FormulaC23H23N4O4-
Molecular Weight419.46 g/mol
Exact Mass419.17
IUPAC Name2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
SMILESN#Cc1ccc(N2CCN(CC(=O)NCC(Cc3ccccc3)C(=O)[O-])C(=O)C2)cc1
InChIInChI=1S/C23H24N4O4/c24-13-18-6-8-20(9-7-18)26-10-11-27(22(29)16-26)15-21(28)25-14-19(23(30)31)12-17-4-2-1-3-5-17/h1-9,19H,10-12,14-16H2,(H,25,28)(H,30,31)/p-1
InChIKeyCYHUWTUGOFOVBP-UHFFFAOYSA-M
XLogP-0.07
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328793
2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetic acid
CID 18321661
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid
CID 18328869
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]-3-cyclohexylpropanoic acid
CID 70155931
(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
(2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 173252202
2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328841
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-ethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139425922
4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 64681400
2-(2,5-dioxopyrrolidin-1-yl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 90534330
(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 173256918

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
The IUPAC name of 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate (CID 18321675) is 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
The canonical SMILES for 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate is N#Cc1ccc(N2CCN(CC(=O)NCC(Cc3ccccc3)C(=O)[O-])C(=O)C2)cc1.
What is the InChIKey of 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
The InChIKey is CYHUWTUGOFOVBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N4O4/c24-13-18-6-8-20(9-7-18)26-10-11-27(22(29)16-26)15-21(28)25-14-19(23(30)31)12-17-4-2-1-3-5-17/h1-9,19H,10-12,14-16H2,(H,25,28)(H,30,31)/p-1.
What are the key properties of 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate has a molecular weight of 419.46 g/mol, XLogP of -0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 18321675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).