[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;hydrochloride

C28H49ClN6O8 — CID 18659521

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;hydrochloride
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.Cl
InChIInChI=1S/C28H48N6O8.ClH/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;1H/t17-,18+,19-,20-;/m0./s1
InChIKeyIYWPBGQGQCXTSE-BPTVFYIFSA-N
MW633.19 g/mol
LogP0.06
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;hydrochloride

[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;hydrochloride (PubChem CID 18659521) has the molecular formula C28H49ClN6O8 and a molecular weight of 633.19 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;hydrochloride.

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;hydrochloride
PubChem CID18659521
Molecular FormulaC28H49ClN6O8
Molecular Weight633.19 g/mol
Exact Mass632.33
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;hydrochloride
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.Cl
InChIInChI=1S/C28H48N6O8.ClH/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;1H/t17-,18+,19-,20-;/m0./s1
InChIKeyIYWPBGQGQCXTSE-BPTVFYIFSA-N
XLogP0.06
TPSA185.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.19
LogP ≤ 50.06
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 18659521) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride 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.Cl.
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;hydrochloride?
The InChIKey is IYWPBGQGQCXTSE-BPTVFYIFSA-N. The full InChI is InChI=1S/C28H48N6O8.ClH/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;1H/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;hydrochloride?
[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;hydrochloride has a molecular weight of 633.19 g/mol, XLogP of 0.06, 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;hydrochloride is sourced from PubChem (CID 18659521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).