ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

C21H28BrN5O5 — CID 29111786

IUPACethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H28BrN5O5/c1-2-32-21(31)26-11-9-25(10-12-26)14-19(29)27-8-7-23-20(30)17(27)13-18(28)24-16-5-3-15(22)4-6-16/h3-6,17H,2,7-14H2,1H3,(H,23,30)(H,24,28)/t17-/m0/s1
InChIKeyWBCXEQCOMRIQSU-KRWDZBQOSA-N
MW510.39 g/mol
LogP0.88
Rot. Bonds6

About ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 29111786) has the molecular formula C21H28BrN5O5 and a molecular weight of 510.39 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID29111786
Molecular FormulaC21H28BrN5O5
Molecular Weight510.39 g/mol
Exact Mass509.13
IUPAC Nameethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H28BrN5O5/c1-2-32-21(31)26-11-9-25(10-12-26)14-19(29)27-8-7-23-20(30)17(27)13-18(28)24-16-5-3-15(22)4-6-16/h3-6,17H,2,7-14H2,1H3,(H,23,30)(H,24,28)/t17-/m0/s1
InChIKeyWBCXEQCOMRIQSU-KRWDZBQOSA-N
XLogP0.88
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29161100
ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832296
N-(4-bromophenyl)-2-[3-oxo-1-[2-(4-phenylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 16653835
N-(4-bromophenyl)-2-[(2S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 98281204
2-[(2R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-fluorophenyl)acetamide
CID 29111560
ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 30468443
ethyl 1-[2-[(2R)-2-(2-anilino-2-oxoethyl)-3-oxopiperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 41130879
ethyl 4-[[2-[1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832315
N-(4-fluorophenyl)-2-[(2R)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29044636
N-(4-fluorophenyl)-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 17039233
N-(4-bromophenyl)-2-[3-oxo-1-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 17036588
N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 16653833

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 29111786) is ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is WBCXEQCOMRIQSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28BrN5O5/c1-2-32-21(31)26-11-9-25(10-12-26)14-19(29)27-8-7-23-20(30)17(27)13-18(28)24-16-5-3-15(22)4-6-16/h3-6,17H,2,7-14H2,1H3,(H,23,30)(H,24,28)/t17-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 510.39 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 29111786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).