3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid

C20H21N5O6S2 — CID 18328869

IUPAC3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESN#Cc1ccc(N2CCN(CC(=O)NCC(NS(=O)(=O)c3cccs3)C(=O)O)C(=O)C2)cc1
InChIInChI=1S/C20H21N5O6S2/c21-10-14-3-5-15(6-4-14)24-7-8-25(18(27)13-24)12-17(26)22-11-16(20(28)29)23-33(30,31)19-2-1-9-32-19/h1-6,9,16,23H,7-8,11-13H2,(H,22,26)(H,28,29)
InChIKeyRDPPJQNSZXBACK-UHFFFAOYSA-N
MW491.55 g/mol
LogP-0.18
Rot. Bonds9

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

3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid (PubChem CID 18328869) has the molecular formula C20H21N5O6S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid
PubChem CID18328869
Molecular FormulaC20H21N5O6S2
Molecular Weight491.55 g/mol
Exact Mass491.09
IUPAC Name3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESN#Cc1ccc(N2CCN(CC(=O)NCC(NS(=O)(=O)c3cccs3)C(=O)O)C(=O)C2)cc1
InChIInChI=1S/C20H21N5O6S2/c21-10-14-3-5-15(6-4-14)24-7-8-25(18(27)13-24)12-17(26)22-11-16(20(28)29)23-33(30,31)19-2-1-9-32-19/h1-6,9,16,23H,7-8,11-13H2,(H,22,26)(H,28,29)
InChIKeyRDPPJQNSZXBACK-UHFFFAOYSA-N
XLogP-0.18
TPSA159.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328793
2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18328788
2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18321675
(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 173256918
2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetic acid
CID 18321661
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid
CID 70155931
ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 154053435
acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 160939217
N-(cyanomethyl)-3-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 87927606
ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate
CID 54129813
(2R)-2-(benzenesulfonamido)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
CID 86752094

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid (CID 18328869) is 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid is N#Cc1ccc(N2CCN(CC(=O)NCC(NS(=O)(=O)c3cccs3)C(=O)O)C(=O)C2)cc1.
What is the InChIKey of 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid?
The InChIKey is RDPPJQNSZXBACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6S2/c21-10-14-3-5-15(6-4-14)24-7-8-25(18(27)13-24)12-17(26)22-11-16(20(28)29)23-33(30,31)19-2-1-9-32-19/h1-6,9,16,23H,7-8,11-13H2,(H,22,26)(H,28,29).
What are the key properties of 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid?
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid has a molecular weight of 491.55 g/mol, XLogP of -0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 18328869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).