(2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid

C21H24N6O7S — CID 70068886

IUPAC(2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CN1CCN(c2ccc(C#N)cc2)CC1=O)C(=O)O
InChIInChI=1S/C21H24N6O7S/c1-13-20(14(2)34-24-13)35(32,33)25-17(21(30)31)10-23-18(28)11-27-8-7-26(12-19(27)29)16-5-3-15(9-22)4-6-16/h3-6,17,25H,7-8,10-12H2,1-2H3,(H,23,28)(H,30,31)/t17-/m0/s1
InChIKeyAHMHEBORXMGHSN-KRWDZBQOSA-N
MW504.53 g/mol
LogP-0.64
Rot. Bonds9

About (2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid

(2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 70068886) has the molecular formula C21H24N6O7S and a molecular weight of 504.53 g/mol. Its IUPAC name is (2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid
PubChem CID70068886
Molecular FormulaC21H24N6O7S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name(2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CN1CCN(c2ccc(C#N)cc2)CC1=O)C(=O)O
InChIInChI=1S/C21H24N6O7S/c1-13-20(14(2)34-24-13)35(32,33)25-17(21(30)31)10-23-18(28)11-27-8-7-26(12-19(27)29)16-5-3-15(9-22)4-6-16/h3-6,17,25H,7-8,10-12H2,1-2H3,(H,23,28)(H,30,31)/t17-/m0/s1
InChIKeyAHMHEBORXMGHSN-KRWDZBQOSA-N
XLogP-0.64
TPSA185.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18328788
(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 173256918
2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18321675
2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetic acid
CID 18321661
ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 154053435
N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 118737855
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid
CID 70155931
acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 160939217
ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate
CID 54129813
3,5-dimethyl-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1,2-oxazole-4-sulfonamide
CID 110347343

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of (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) is (2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid is Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CN1CCN(c2ccc(C#N)cc2)CC1=O)C(=O)O.
What is the InChIKey of (2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is AHMHEBORXMGHSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N6O7S/c1-13-20(14(2)34-24-13)35(32,33)25-17(21(30)31)10-23-18(28)11-27-8-7-26(12-19(27)29)16-5-3-15(9-22)4-6-16/h3-6,17,25H,7-8,10-12H2,1-2H3,(H,23,28)(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid?
(2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 504.53 g/mol, XLogP of -0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 70068886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).