1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride

C36H45ClN6O12 — CID 18659517

IUPAC1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)OCc2ccccc2)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)OCc2ccccc2)C(=O)C1.Cl
InChIInChI=1S/C36H44N6O12.ClH/c1-23(39-15-29(43)41(30(44)16-39)21-53-35(49)27(37)13-33(47)51-19-25-9-5-3-6-10-25)24(2)40-17-31(45)42(32(46)18-40)22-54-36(50)28(38)14-34(48)52-20-26-11-7-4-8-12-26;/h3-12,23-24,27-28H,13-22,37-38H2,1-2H3;1H/t23-,24+,27-,28-;/m0./s1
InChIKeyDXSOOFWPZAYWKZ-KQHCCWDXSA-N
MW789.24 g/mol
LogP-0.55
Rot. Bonds17

About 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride

1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride (PubChem CID 18659517) has the molecular formula C36H45ClN6O12 and a molecular weight of 789.24 g/mol. Its IUPAC name is 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride.

Molecular Properties

Compound Name1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride
PubChem CID18659517
Molecular FormulaC36H45ClN6O12
Molecular Weight789.24 g/mol
Exact Mass788.28
IUPAC Name1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride
SMILESC[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)OCc2ccccc2)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)OCc2ccccc2)C(=O)C1.Cl
InChIInChI=1S/C36H44N6O12.ClH/c1-23(39-15-29(43)41(30(44)16-39)21-53-35(49)27(37)13-33(47)51-19-25-9-5-3-6-10-25)24(2)40-17-31(45)42(32(46)18-40)22-54-36(50)28(38)14-34(48)52-20-26-11-7-4-8-12-26;/h3-12,23-24,27-28H,13-22,37-38H2,1-2H3;1H/t23-,24+,27-,28-;/m0./s1
InChIKeyDXSOOFWPZAYWKZ-KQHCCWDXSA-N
XLogP-0.55
TPSA238.48 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride with MolForge

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Related Compounds

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate
CID 19850123
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate
CID 14130235
benzyl 3-hydroxybutanoate
CID 562226
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
CID 125471458
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3,4-dimethylhexanoate
CID 123356915
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
benzyl 2,3-diaminopropanoate
CID 19891176
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate
CID 88908893
benzyl (3S)-3-aminopentanoate
CID 89472657

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride?
The IUPAC name of 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride (CID 18659517) is 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride.
What is the SMILES notation for 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride?
The canonical SMILES for 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride is C[C@H]([C@H](C)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)OCc2ccccc2)C(=O)C1)N1CC(=O)N(COC(=O)[C@@H](N)CC(=O)OCc2ccccc2)C(=O)C1.Cl.
What is the InChIKey of 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride?
The InChIKey is DXSOOFWPZAYWKZ-KQHCCWDXSA-N. The full InChI is InChI=1S/C36H44N6O12.ClH/c1-23(39-15-29(43)41(30(44)16-39)21-53-35(49)27(37)13-33(47)51-19-25-9-5-3-6-10-25)24(2)40-17-31(45)42(32(46)18-40)22-54-36(50)28(38)14-34(48)52-20-26-11-7-4-8-12-26;/h3-12,23-24,27-28H,13-22,37-38H2,1-2H3;1H/t23-,24+,27-,28-;/m0./s1.
What are the key properties of 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride?
1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride has a molecular weight of 789.24 g/mol, XLogP of -0.55, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride is sourced from PubChem (CID 18659517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).