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

C40H55N5O5 — CID 53300444

IUPAC(5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)C1=O
InChIInChI=1S/C40H55N5O5/c1-28(2)20-33-23-41-37(47)38(48)44(33)26-32-14-9-19-42(32)25-34(22-30-15-17-36(46)18-16-30)45-27-35(21-29-10-5-3-6-11-29)43(39(49)40(45)50)24-31-12-7-4-8-13-31/h3,5-6,10-11,15-18,28,31-35,46H,4,7-9,12-14,19-27H2,1-2H3,(H,41,47)/t32-,33-,34-,35-/m0/s1
InChIKeyHUCNZOHONHTMSF-BBACVFHCSA-N
MW685.91 g/mol
LogP4.00
Rot. Bonds13

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

(5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione (PubChem CID 53300444) has the molecular formula C40H55N5O5 and a molecular weight of 685.91 g/mol. Its IUPAC name is (5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione
PubChem CID53300444
Molecular FormulaC40H55N5O5
Molecular Weight685.91 g/mol
Exact Mass685.42
IUPAC Name(5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)C1=O
InChIInChI=1S/C40H55N5O5/c1-28(2)20-33-23-41-37(47)38(48)44(33)26-32-14-9-19-42(32)25-34(22-30-15-17-36(46)18-16-30)45-27-35(21-29-10-5-3-6-11-29)43(39(49)40(45)50)24-31-12-7-4-8-13-31/h3,5-6,10-11,15-18,28,31-35,46H,4,7-9,12-14,19-27H2,1-2H3,(H,41,47)/t32-,33-,34-,35-/m0/s1
InChIKeyHUCNZOHONHTMSF-BBACVFHCSA-N
XLogP4.00
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.91
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione?
The IUPAC name of (5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione (CID 53300444) is (5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione.
What is the SMILES notation for (5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione?
The canonical SMILES for (5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione is CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)C1=O.
What is the InChIKey of (5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione?
The InChIKey is HUCNZOHONHTMSF-BBACVFHCSA-N. The full InChI is InChI=1S/C40H55N5O5/c1-28(2)20-33-23-41-37(47)38(48)44(33)26-32-14-9-19-42(32)25-34(22-30-15-17-36(46)18-16-30)45-27-35(21-29-10-5-3-6-11-29)43(39(49)40(45)50)24-31-12-7-4-8-13-31/h3,5-6,10-11,15-18,28,31-35,46H,4,7-9,12-14,19-27H2,1-2H3,(H,41,47)/t32-,33-,34-,35-/m0/s1.
What are the key properties of (5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione?
(5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione has a molecular weight of 685.91 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione is sourced from PubChem (CID 53300444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).