(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine

C46H61N5O — CID 46883267

IUPAC(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine
SMILESCCOc1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C46H61N5O/c1-2-52-46-22-20-38(21-23-46)24-27-48-29-30-51(36-44(48)32-40-15-8-4-9-16-40)45(33-41-17-10-5-11-18-41)37-49-26-12-19-42(49)35-50-28-25-47-34-43(50)31-39-13-6-3-7-14-39/h3-11,13-18,20-23,42-45,47H,2,12,19,24-37H2,1H3/t42?,43-,44-,45-/m0/s1
InChIKeyYMSJLRDPJOYABB-BOCLZGQASA-N
MW700.03 g/mol
LogP6.45
Rot. Bonds16

About (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine

(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine (PubChem CID 46883267) has the molecular formula C46H61N5O and a molecular weight of 700.03 g/mol. Its IUPAC name is (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine
PubChem CID46883267
Molecular FormulaC46H61N5O
Molecular Weight700.03 g/mol
Exact Mass699.49
IUPAC Name(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine
SMILESCCOc1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C46H61N5O/c1-2-52-46-22-20-38(21-23-46)24-27-48-29-30-51(36-44(48)32-40-15-8-4-9-16-40)45(33-41-17-10-5-11-18-41)37-49-26-12-19-42(49)35-50-28-25-47-34-43(50)31-39-13-6-3-7-14-39/h3-11,13-18,20-23,42-45,47H,2,12,19,24-37H2,1H3/t42?,43-,44-,45-/m0/s1
InChIKeyYMSJLRDPJOYABB-BOCLZGQASA-N
XLogP6.45
TPSA34.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.03
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine?
The IUPAC name of (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine (CID 46883267) is (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine.
What is the SMILES notation for (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine?
The canonical SMILES for (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine is CCOc1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine?
The InChIKey is YMSJLRDPJOYABB-BOCLZGQASA-N. The full InChI is InChI=1S/C46H61N5O/c1-2-52-46-22-20-38(21-23-46)24-27-48-29-30-51(36-44(48)32-40-15-8-4-9-16-40)45(33-41-17-10-5-11-18-41)37-49-26-12-19-42(49)35-50-28-25-47-34-43(50)31-39-13-6-3-7-14-39/h3-11,13-18,20-23,42-45,47H,2,12,19,24-37H2,1H3/t42?,43-,44-,45-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine?
(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine has a molecular weight of 700.03 g/mol, XLogP of 6.45, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(4-ethoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 46883267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).