2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide

C30H31N5O6 — CID 100940828

IUPAC2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N1C(=O)CN(CC(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C30H31N5O6/c1-18(2)27(28(39)29-33-32-25(41-29)15-22-12-8-9-19(3)13-22)31-24(37)16-34-17-26(38)35(20(4)36)23(30(34)40)14-21-10-6-5-7-11-21/h5-14,18,27H,15-17H2,1-4H3,(H,31,37)/b23-14+/t27-/m0/s1
InChIKeyDZELFIQUGFBEMN-ZGWHGSPESA-N
MW557.61 g/mol
LogP2.55
Rot. Bonds9

About 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide

2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide (PubChem CID 100940828) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
PubChem CID100940828
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Name2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N1C(=O)CN(CC(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C30H31N5O6/c1-18(2)27(28(39)29-33-32-25(41-29)15-22-12-8-9-19(3)13-22)31-24(37)16-34-17-26(38)35(20(4)36)23(30(34)40)14-21-10-6-5-7-11-21/h5-14,18,27H,15-17H2,1-4H3,(H,31,37)/b23-14+/t27-/m0/s1
InChIKeyDZELFIQUGFBEMN-ZGWHGSPESA-N
XLogP2.55
TPSA142.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
The IUPAC name of 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide (CID 100940828) is 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
The canonical SMILES for 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide is CC(=O)N1C(=O)CN(CC(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
The InChIKey is DZELFIQUGFBEMN-ZGWHGSPESA-N. The full InChI is InChI=1S/C30H31N5O6/c1-18(2)27(28(39)29-33-32-25(41-29)15-22-12-8-9-19(3)13-22)31-24(37)16-34-17-26(38)35(20(4)36)23(30(34)40)14-21-10-6-5-7-11-21/h5-14,18,27H,15-17H2,1-4H3,(H,31,37)/b23-14+/t27-/m0/s1.
What are the key properties of 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide has a molecular weight of 557.61 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-acetyl-3-benzylidene-2,5-dioxopiperazin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 100940828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).