methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

C23H25Cl2N3O4 — CID 31882195

IUPACmethyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)[C@H](C)NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C23H25Cl2N3O4/c1-15(26-21(29)17-8-4-6-10-19(17)25)22(30)28-13-11-27(12-14-28)20(23(31)32-2)16-7-3-5-9-18(16)24/h3-10,15,20H,11-14H2,1-2H3,(H,26,29)/t15-,20-/m0/s1
InChIKeyLCFSZDRNBXQOQU-YWZLYKJASA-N
MW478.38 g/mol
LogP3.17
Rot. Bonds6

About methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (PubChem CID 31882195) has the molecular formula C23H25Cl2N3O4 and a molecular weight of 478.38 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
PubChem CID31882195
Molecular FormulaC23H25Cl2N3O4
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Namemethyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)[C@H](C)NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C23H25Cl2N3O4/c1-15(26-21(29)17-8-4-6-10-19(17)25)22(30)28-13-11-27(12-14-28)20(23(31)32-2)16-7-3-5-9-18(16)24/h3-10,15,20H,11-14H2,1-2H3,(H,26,29)/t15-,20-/m0/s1
InChIKeyLCFSZDRNBXQOQU-YWZLYKJASA-N
XLogP3.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate with MolForge

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Related Compounds

methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 37140293
2-chloro-N-[1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 110878743
methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55532998
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl 2-(4-chlorophenyl)-2-[4-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperazin-1-yl]acetate
CID 43063832
2-chloro-N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 9254602
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
methyl 2-(2-chlorophenyl)-2-[4-[2-[(2-methylfuran-3-carbonyl)amino]acetyl]piperazin-1-yl]acetate
CID 55821872
methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 97254383
[(1S)-1-(2-chlorophenyl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570838
methyl 2-(2-chlorophenyl)-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]acetate
CID 42891125

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (CID 31882195) is methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)[C@H](C)NC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The InChIKey is LCFSZDRNBXQOQU-YWZLYKJASA-N. The full InChI is InChI=1S/C23H25Cl2N3O4/c1-15(26-21(29)17-8-4-6-10-19(17)25)22(30)28-13-11-27(12-14-28)20(23(31)32-2)16-7-3-5-9-18(16)24/h3-10,15,20H,11-14H2,1-2H3,(H,26,29)/t15-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate has a molecular weight of 478.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 31882195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).