5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride

C45H66B4ClN5O22 — CID 159107886

IUPAC5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride
SMILESCOC(=O)CC(CC(=O)OCc1ccccc1)C(=O)NCCOCCON(B1CO1)B1CO1.COC(=O)C[C@H](CC(=O)OCc1ccccc1)C(=O)O.COC(=O)C[C@H](N)C(=O)NCCOCCON(B1CO1)B1CO1.Cl
InChIInChI=1S/C20H28B2N2O9.C14H16O6.C11H21B2N3O7.ClH/c1-28-18(25)11-17(12-19(26)30-13-16-5-3-2-4-6-16)20(27)23-7-8-29-9-10-33-24(21-14-31-21)22-15-32-22;1-19-12(15)7-11(14(17)18)8-13(16)20-9-10-5-3-2-4-6-10;1-19-10(17)6-9(14)11(18)15-2-3-20-4-5-23-16(12-7-21-12)13-8-22-13;/h2-6,17H,7-15H2,1H3,(H,23,27);2-6,11H,7-9H2,1H3,(H,17,18);9H,2-8,14H2,1H3,(H,15,18);1H/t;11-;9-;/m.10./s1
InChIKeyWWIJHQLMHKTNHK-BSWJPVTFSA-N
MW1107.74 g/mol
LogP-1.06
Rot. Bonds35

About 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride

5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride (PubChem CID 159107886) has the molecular formula C45H66B4ClN5O22 and a molecular weight of 1107.74 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride
PubChem CID159107886
Molecular FormulaC45H66B4ClN5O22
Molecular Weight1107.74 g/mol
Exact Mass1107.43
IUPAC Name5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride
SMILESCOC(=O)CC(CC(=O)OCc1ccccc1)C(=O)NCCOCCON(B1CO1)B1CO1.COC(=O)C[C@H](CC(=O)OCc1ccccc1)C(=O)O.COC(=O)C[C@H](N)C(=O)NCCOCCON(B1CO1)B1CO1.Cl
InChIInChI=1S/C20H28B2N2O9.C14H16O6.C11H21B2N3O7.ClH/c1-28-18(25)11-17(12-19(26)30-13-16-5-3-2-4-6-16)20(27)23-7-8-29-9-10-33-24(21-14-31-21)22-15-32-22;1-19-12(15)7-11(14(17)18)8-13(16)20-9-10-5-3-2-4-6-10;1-19-10(17)6-9(14)11(18)15-2-3-20-4-5-23-16(12-7-21-12)13-8-22-13;/h2-6,17H,7-15H2,1H3,(H,23,27);2-6,11H,7-9H2,1H3,(H,17,18);9H,2-8,14H2,1H3,(H,15,18);1H/t;11-;9-;/m.10./s1
InChIKeyWWIJHQLMHKTNHK-BSWJPVTFSA-N
XLogP-1.06
TPSA346.54 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.74
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride with MolForge

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Related Compounds

benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812
benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
CID 14373253
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
(2S)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-phenylpropanamide
CID 61275037
(2R)-2-amino-N-[4-(2-methoxyethoxy)butyl]-3-phenylpropanamide
CID 103796209
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
methyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 129175426

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride?
The IUPAC name of 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride (CID 159107886) is 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride?
The canonical SMILES for 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride is COC(=O)CC(CC(=O)OCc1ccccc1)C(=O)NCCOCCON(B1CO1)B1CO1.COC(=O)C[C@H](CC(=O)OCc1ccccc1)C(=O)O.COC(=O)C[C@H](N)C(=O)NCCOCCON(B1CO1)B1CO1.Cl.
What is the InChIKey of 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride?
The InChIKey is WWIJHQLMHKTNHK-BSWJPVTFSA-N. The full InChI is InChI=1S/C20H28B2N2O9.C14H16O6.C11H21B2N3O7.ClH/c1-28-18(25)11-17(12-19(26)30-13-16-5-3-2-4-6-16)20(27)23-7-8-29-9-10-33-24(21-14-31-21)22-15-32-22;1-19-12(15)7-11(14(17)18)8-13(16)20-9-10-5-3-2-4-6-10;1-19-10(17)6-9(14)11(18)15-2-3-20-4-5-23-16(12-7-21-12)13-8-22-13;/h2-6,17H,7-15H2,1H3,(H,23,27);2-6,11H,7-9H2,1H3,(H,17,18);9H,2-8,14H2,1H3,(H,15,18);1H/t;11-;9-;/m.10./s1.
What are the key properties of 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride?
5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride has a molecular weight of 1107.74 g/mol, XLogP of -1.06, 35 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (3R)-3-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylcarbamoyl]pentanedioate;(2R)-2-(2-methoxy-2-oxoethyl)-4-oxo-4-phenylmethoxybutanoic acid;methyl (3S)-3-amino-4-[2-[2-[bis(oxaboriran-2-yl)amino]oxyethoxy]ethylamino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 159107886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).