[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride

C26H45ClN6O8 — CID 18659509

IUPAC[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@@H](N)CC(C)C)C(=O)C2)CC1=O.Cl
InChIInChI=1S/C26H44N6O8.ClH/c1-15(2)7-19(27)25(37)39-13-31-21(33)9-29(10-22(31)34)17(5)18(6)30-11-23(35)32(24(36)12-30)14-40-26(38)20(28)8-16(3)4;/h15-20H,7-14,27-28H2,1-6H3;1H/t17-,18+,19-,20-;/m0./s1
InChIKeyRKODNDRHSKLDFD-BPTVFYIFSA-N
MW605.13 g/mol
LogP-0.73
Rot. Bonds13

About [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride

[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride (PubChem CID 18659509) has the molecular formula C26H45ClN6O8 and a molecular weight of 605.13 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
PubChem CID18659509
Molecular FormulaC26H45ClN6O8
Molecular Weight605.13 g/mol
Exact Mass604.30
IUPAC Name[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@@H](N)CC(C)C)C(=O)C2)CC1=O.Cl
InChIInChI=1S/C26H44N6O8.ClH/c1-15(2)7-19(27)25(37)39-13-31-21(33)9-29(10-22(31)34)17(5)18(6)30-11-23(35)32(24(36)12-30)14-40-26(38)20(28)8-16(3)4;/h15-20H,7-14,27-28H2,1-6H3;1H/t17-,18+,19-,20-;/m0./s1
InChIKeyRKODNDRHSKLDFD-BPTVFYIFSA-N
XLogP-0.73
TPSA185.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.13
LogP ≤ 5-0.73
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-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;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-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride?
The IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride (CID 18659509) is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride.
What is the SMILES notation for [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride?
The canonical SMILES for [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride is CC(C)C[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@@H](N)CC(C)C)C(=O)C2)CC1=O.Cl.
What is the InChIKey of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride?
The InChIKey is RKODNDRHSKLDFD-BPTVFYIFSA-N. The full InChI is InChI=1S/C26H44N6O8.ClH/c1-15(2)7-19(27)25(37)39-13-31-21(33)9-29(10-22(31)34)17(5)18(6)30-11-23(35)32(24(36)12-30)14-40-26(38)20(28)8-16(3)4;/h15-20H,7-14,27-28H2,1-6H3;1H/t17-,18+,19-,20-;/m0./s1.
What are the key properties of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride?
[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride has a molecular weight of 605.13 g/mol, XLogP of -0.73, 13 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-methylpentanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 18659509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).