[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate

C28H48N6O8 — CID 18659522

IUPAC[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CC(C)(C)C)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CC(C)(C)C)C(=O)C1
InChIInChI=1S/C28H48N6O8/c1-17(31-11-21(35)33(22(36)12-31)15-41-25(39)19(29)9-27(3,4)5)18(2)32-13-23(37)34(24(38)14-32)16-42-26(40)20(30)10-28(6,7)8/h17-20H,9-16,29-30H2,1-8H3/t17-,18+,19-,20-/m0/s1
InChIKeySFHVAJKIGYCYIY-YRPNKDGESA-N
MW596.73 g/mol
LogP-0.37
Rot. Bonds11

About [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate

[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate (PubChem CID 18659522) has the molecular formula C28H48N6O8 and a molecular weight of 596.73 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate
PubChem CID18659522
Molecular FormulaC28H48N6O8
Molecular Weight596.73 g/mol
Exact Mass596.35
IUPAC Name[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CC(C)(C)C)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CC(C)(C)C)C(=O)C1
InChIInChI=1S/C28H48N6O8/c1-17(31-11-21(35)33(22(36)12-31)15-41-25(39)19(29)9-27(3,4)5)18(2)32-13-23(37)34(24(38)14-32)16-42-26(40)20(30)10-28(6,7)8/h17-20H,9-16,29-30H2,1-8H3/t17-,18+,19-,20-/m0/s1
InChIKeySFHVAJKIGYCYIY-YRPNKDGESA-N
XLogP-0.37
TPSA185.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate?
The IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate (CID 18659522) is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate.
What is the SMILES notation for [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate?
The canonical SMILES for [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate is C[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CC(C)(C)C)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CC(C)(C)C)C(=O)C1.
What is the InChIKey of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate?
The InChIKey is SFHVAJKIGYCYIY-YRPNKDGESA-N. The full InChI is InChI=1S/C28H48N6O8/c1-17(31-11-21(35)33(22(36)12-31)15-41-25(39)19(29)9-27(3,4)5)18(2)32-13-23(37)34(24(38)14-32)16-42-26(40)20(30)10-28(6,7)8/h17-20H,9-16,29-30H2,1-8H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate?
[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate has a molecular weight of 596.73 g/mol, XLogP of -0.37, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4,4-dimethylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4,4-dimethylpentanoate is sourced from PubChem (CID 18659522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).