(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

C46H53N5O6 — CID 53300378

IUPAC(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
SMILESCCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C46H53N5O6/c1-2-57-42-21-17-33(18-22-42)23-25-49-40(28-36-15-19-41(52)20-16-36)32-51(46(56)45(49)55)39(27-35-12-7-4-8-13-35)30-48-24-9-14-37(48)31-50-38(29-47-43(53)44(50)54)26-34-10-5-3-6-11-34/h3-8,10-13,15-22,37-40,52H,2,9,14,23-32H2,1H3,(H,47,53)/t37-,38-,39-,40-/m0/s1
InChIKeyFOUBDPCARYVGRI-YKKXUYLKSA-N
MW771.96 g/mol
LogP4.26
Rot. Bonds16

About (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (PubChem CID 53300378) has the molecular formula C46H53N5O6 and a molecular weight of 771.96 g/mol. Its IUPAC name is (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
PubChem CID53300378
Molecular FormulaC46H53N5O6
Molecular Weight771.96 g/mol
Exact Mass771.40
IUPAC Name(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
SMILESCCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C46H53N5O6/c1-2-57-42-21-17-33(18-22-42)23-25-49-40(28-36-15-19-41(52)20-16-36)32-51(46(56)45(49)55)39(27-35-12-7-4-8-13-35)30-48-24-9-14-37(48)31-50-38(29-47-43(53)44(50)54)26-34-10-5-3-6-11-34/h3-8,10-13,15-22,37-40,52H,2,9,14,23-32H2,1H3,(H,47,53)/t37-,38-,39-,40-/m0/s1
InChIKeyFOUBDPCARYVGRI-YKKXUYLKSA-N
XLogP4.26
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.96
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (CID 53300378) is (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1.
What is the InChIKey of (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The InChIKey is FOUBDPCARYVGRI-YKKXUYLKSA-N. The full InChI is InChI=1S/C46H53N5O6/c1-2-57-42-21-17-33(18-22-42)23-25-49-40(28-36-15-19-41(52)20-16-36)32-51(46(56)45(49)55)39(27-35-12-7-4-8-13-35)30-48-24-9-14-37(48)31-50-38(29-47-43(53)44(50)54)26-34-10-5-3-6-11-34/h3-8,10-13,15-22,37-40,52H,2,9,14,23-32H2,1H3,(H,47,53)/t37-,38-,39-,40-/m0/s1.
What are the key properties of (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione has a molecular weight of 771.96 g/mol, XLogP of 4.26, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53300378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).