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

C45H59N5 — CID 46883260

IUPAC(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(3-methylphenyl)ethyl]piperazine
SMILESCc1cccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C45H59N5/c1-37-13-11-20-41(29-37)22-25-47-27-28-50(35-44(47)31-39-16-7-3-8-17-39)45(32-40-18-9-4-10-19-40)36-48-24-12-21-42(48)34-49-26-23-46-33-43(49)30-38-14-5-2-6-15-38/h2-11,13-20,29,42-46H,12,21-28,30-36H2,1H3/t42?,43-,44-,45-/m0/s1
InChIKeyMWZXGDOQISFXHO-BOCLZGQASA-N
MW670.00 g/mol
LogP6.36
Rot. Bonds14

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

(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(3-methylphenyl)ethyl]piperazine (PubChem CID 46883260) has the molecular formula C45H59N5 and a molecular weight of 670.00 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-(3-methylphenyl)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-(3-methylphenyl)ethyl]piperazine
PubChem CID46883260
Molecular FormulaC45H59N5
Molecular Weight670.00 g/mol
Exact Mass669.48
IUPAC Name(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(3-methylphenyl)ethyl]piperazine
SMILESCc1cccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C45H59N5/c1-37-13-11-20-41(29-37)22-25-47-27-28-50(35-44(47)31-39-16-7-3-8-17-39)45(32-40-18-9-4-10-19-40)36-48-24-12-21-42(48)34-49-26-23-46-33-43(49)30-38-14-5-2-6-15-38/h2-11,13-20,29,42-46H,12,21-28,30-36H2,1H3/t42?,43-,44-,45-/m0/s1
InChIKeyMWZXGDOQISFXHO-BOCLZGQASA-N
XLogP6.36
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.00
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-(3-methylphenyl)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-(3-methylphenyl)ethyl]piperazine (CID 46883260) is (2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)ethyl]piperazine is Cc1cccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)c1.
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-(3-methylphenyl)ethyl]piperazine?
The InChIKey is MWZXGDOQISFXHO-BOCLZGQASA-N. The full InChI is InChI=1S/C45H59N5/c1-37-13-11-20-41(29-37)22-25-47-27-28-50(35-44(47)31-39-16-7-3-8-17-39)45(32-40-18-9-4-10-19-40)36-48-24-12-21-42(48)34-49-26-23-46-33-43(49)30-38-14-5-2-6-15-38/h2-11,13-20,29,42-46H,12,21-28,30-36H2,1H3/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-(3-methylphenyl)ethyl]piperazine?
(2S)-2-benzyl-4-[(2S)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-1-[2-(3-methylphenyl)ethyl]piperazine has a molecular weight of 670.00 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-methylphenyl)ethyl]piperazine is sourced from PubChem (CID 46883260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).