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

C30H33N5O6 — CID 70020693

IUPAC2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide
SMILESCC(=O)Cc1cccc(C(C(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)N2CC(=O)NCC2=O)c1
InChIInChI=1S/C30H33N5O6/c1-17(2)26(28(39)30-34-33-24(41-30)14-20-8-5-7-18(3)11-20)32-29(40)27(35-16-23(37)31-15-25(35)38)22-10-6-9-21(13-22)12-19(4)36/h5-11,13,17,26-27H,12,14-16H2,1-4H3,(H,31,37)(H,32,40)/t26-,27?/m0/s1
InChIKeyGTTQYEISPIPOBG-QBHOUYDASA-N
MW559.62 g/mol
LogP2.12
Rot. Bonds11

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

2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide (PubChem CID 70020693) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide
PubChem CID70020693
Molecular FormulaC30H33N5O6
Molecular Weight559.62 g/mol
Exact Mass559.24
IUPAC Name2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide
SMILESCC(=O)Cc1cccc(C(C(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)N2CC(=O)NCC2=O)c1
InChIInChI=1S/C30H33N5O6/c1-17(2)26(28(39)30-34-33-24(41-30)14-20-8-5-7-18(3)11-20)32-29(40)27(35-16-23(37)31-15-25(35)38)22-10-6-9-21(13-22)12-19(4)36/h5-11,13,17,26-27H,12,14-16H2,1-4H3,(H,31,37)(H,32,40)/t26-,27?/m0/s1
InChIKeyGTTQYEISPIPOBG-QBHOUYDASA-N
XLogP2.12
TPSA151.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide?
The IUPAC name of 2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide (CID 70020693) is 2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide.
What is the SMILES notation for 2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide?
The canonical SMILES for 2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide is CC(=O)Cc1cccc(C(C(=O)N[C@H](C(=O)c2nnc(Cc3cccc(C)c3)o2)C(C)C)N2CC(=O)NCC2=O)c1.
What is the InChIKey of 2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide?
The InChIKey is GTTQYEISPIPOBG-QBHOUYDASA-N. The full InChI is InChI=1S/C30H33N5O6/c1-17(2)26(28(39)30-34-33-24(41-30)14-20-8-5-7-18(3)11-20)32-29(40)27(35-16-23(37)31-15-25(35)38)22-10-6-9-21(13-22)12-19(4)36/h5-11,13,17,26-27H,12,14-16H2,1-4H3,(H,31,37)(H,32,40)/t26-,27?/m0/s1.
What are the key properties of 2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide?
2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide has a molecular weight of 559.62 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopiperazin-1-yl)-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-[3-(2-oxopropyl)phenyl]acetamide is sourced from PubChem (CID 70020693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).