2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide

C20H31N3O3 — CID 24856211

IUPAC2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide
SMILESC[C@@H](CN1C(=O)C(=O)NC[C@@H]1C)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31N3O3/c1-12(11-23-13(2)10-21-18(25)19(23)26)22-17(24)9-20-6-14-3-15(7-20)5-16(4-14)8-20/h12-16H,3-11H2,1-2H3,(H,21,25)(H,22,24)/t12-,13-,14?,15?,16?,20?/m0/s1
InChIKeyYJBKUPCHVUUCHJ-LLPSLMSGSA-N
MW361.49 g/mol
LogP1.44
Rot. Bonds5

About 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide

2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide (PubChem CID 24856211) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide
PubChem CID24856211
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide
SMILESC[C@@H](CN1C(=O)C(=O)NC[C@@H]1C)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31N3O3/c1-12(11-23-13(2)10-21-18(25)19(23)26)22-17(24)9-20-6-14-3-15(7-20)5-16(4-14)8-20/h12-16H,3-11H2,1-2H3,(H,21,25)(H,22,24)/t12-,13-,14?,15?,16?,20?/m0/s1
InChIKeyYJBKUPCHVUUCHJ-LLPSLMSGSA-N
XLogP1.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide (CID 24856211) is 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide is C[C@@H](CN1C(=O)C(=O)NC[C@@H]1C)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide?
The InChIKey is YJBKUPCHVUUCHJ-LLPSLMSGSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-12(11-23-13(2)10-21-18(25)19(23)26)22-17(24)9-20-6-14-3-15(7-20)5-16(4-14)8-20/h12-16H,3-11H2,1-2H3,(H,21,25)(H,22,24)/t12-,13-,14?,15?,16?,20?/m0/s1.
What are the key properties of 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide?
2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide has a molecular weight of 361.49 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(2S)-1-[(6S)-6-methyl-2,3-dioxopiperazin-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 24856211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).