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

C24H41ClN6O8 — CID 18659511

IUPAC[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@@H](N)C(C)C)C(=O)C2)CC1=O.Cl
InChIInChI=1S/C24H40N6O8.ClH/c1-13(2)21(25)23(35)37-11-29-17(31)7-27(8-18(29)32)15(5)16(6)28-9-19(33)30(20(34)10-28)12-38-24(36)22(26)14(3)4;/h13-16,21-22H,7-12,25-26H2,1-6H3;1H/t15-,16+,21-,22-;/m0./s1
InChIKeyOUEMMIBTJGGHGZ-HEOJMFRESA-N
MW577.08 g/mol
LogP-1.51
Rot. Bonds11

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

[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 18659511) has the molecular formula C24H41ClN6O8 and a molecular weight of 577.08 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID18659511
Molecular FormulaC24H41ClN6O8
Molecular Weight577.08 g/mol
Exact Mass576.27
IUPAC Name[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@@H](N)C(C)C)C(=O)C2)CC1=O.Cl
InChIInChI=1S/C24H40N6O8.ClH/c1-13(2)21(25)23(35)37-11-29-17(31)7-27(8-18(29)32)15(5)16(6)28-9-19(33)30(20(34)10-28)12-38-24(36)22(26)14(3)4;/h13-16,21-22H,7-12,25-26H2,1-6H3;1H/t15-,16+,21-,22-;/m0./s1
InChIKeyOUEMMIBTJGGHGZ-HEOJMFRESA-N
XLogP-1.51
TPSA185.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 18659511) is [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OCN1C(=O)CN([C@H](C)[C@H](C)N2CC(=O)N(COC(=O)[C@@H](N)C(C)C)C(=O)C2)CC1=O.Cl.
What is the InChIKey of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is OUEMMIBTJGGHGZ-HEOJMFRESA-N. The full InChI is InChI=1S/C24H40N6O8.ClH/c1-13(2)21(25)23(35)37-11-29-17(31)7-27(8-18(29)32)15(5)16(6)28-9-19(33)30(20(34)10-28)12-38-24(36)22(26)14(3)4;/h13-16,21-22H,7-12,25-26H2,1-6H3;1H/t15-,16+,21-,22-;/m0./s1.
What are the key properties of [4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
[4-[(2S,3R)-3-[4-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 577.08 g/mol, XLogP of -1.51, 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-3-methylbutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 18659511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).