(5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione

C38H53N5O4 — CID 53300439

IUPAC(5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O
InChIInChI=1S/C38H53N5O4/c1-27(2)20-32-23-39-35(44)36(45)42(32)25-31-16-11-18-40(31)24-33(21-28(3)4)43-26-34(22-30-14-9-6-10-15-30)41(37(46)38(43)47)19-17-29-12-7-5-8-13-29/h5-10,12-15,27-28,31-34H,11,16-26H2,1-4H3,(H,39,44)/t31-,32-,33-,34-/m0/s1
InChIKeyABDBAGPWPRZDPO-CUPIEXAXSA-N
MW643.87 g/mol
LogP3.76
Rot. Bonds14

About (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione

(5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione (PubChem CID 53300439) has the molecular formula C38H53N5O4 and a molecular weight of 643.87 g/mol. Its IUPAC name is (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione
PubChem CID53300439
Molecular FormulaC38H53N5O4
Molecular Weight643.87 g/mol
Exact Mass643.41
IUPAC Name(5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O
InChIInChI=1S/C38H53N5O4/c1-27(2)20-32-23-39-35(44)36(45)42(32)25-31-16-11-18-40(31)24-33(21-28(3)4)43-26-34(22-30-14-9-6-10-15-30)41(37(46)38(43)47)19-17-29-12-7-5-8-13-29/h5-10,12-15,27-28,31-34H,11,16-26H2,1-4H3,(H,39,44)/t31-,32-,33-,34-/m0/s1
InChIKeyABDBAGPWPRZDPO-CUPIEXAXSA-N
XLogP3.76
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione?
The IUPAC name of (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione (CID 53300439) is (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione.
What is the SMILES notation for (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione?
The canonical SMILES for (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione is CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O.
What is the InChIKey of (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione?
The InChIKey is ABDBAGPWPRZDPO-CUPIEXAXSA-N. The full InChI is InChI=1S/C38H53N5O4/c1-27(2)20-32-23-39-35(44)36(45)42(32)25-31-16-11-18-40(31)24-33(21-28(3)4)43-26-34(22-30-14-9-6-10-15-30)41(37(46)38(43)47)19-17-29-12-7-5-8-13-29/h5-10,12-15,27-28,31-34H,11,16-26H2,1-4H3,(H,39,44)/t31-,32-,33-,34-/m0/s1.
What are the key properties of (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione?
(5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione has a molecular weight of 643.87 g/mol, XLogP of 3.76, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione is sourced from PubChem (CID 53300439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).