[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid

C22H33BN2O7 — CID 153203172

IUPAC[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid
SMILESCOC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NCB(O)O)C(C)C
InChIInChI=1S/C22H33BN2O7/c1-14(2)17(12-20(27)32-4)22(29)25-18(11-16-8-6-5-7-9-16)19(26)10-15(3)21(28)24-13-23(30)31/h5-9,14-15,17-18,30-31H,10-13H2,1-4H3,(H,24,28)(H,25,29)/t15-,17+,18+/m1/s1
InChIKeyWKHUANGTCPHBQL-NJAFHUGGSA-N
MW448.33 g/mol
LogP0.27
Rot. Bonds13

About [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid

[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid (PubChem CID 153203172) has the molecular formula C22H33BN2O7 and a molecular weight of 448.33 g/mol. Its IUPAC name is [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid
PubChem CID153203172
Molecular FormulaC22H33BN2O7
Molecular Weight448.33 g/mol
Exact Mass448.24
IUPAC Name[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid
SMILESCOC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NCB(O)O)C(C)C
InChIInChI=1S/C22H33BN2O7/c1-14(2)17(12-20(27)32-4)22(29)25-18(11-16-8-6-5-7-9-16)19(26)10-15(3)21(28)24-13-23(30)31/h5-9,14-15,17-18,30-31H,10-13H2,1-4H3,(H,24,28)(H,25,29)/t15-,17+,18+/m1/s1
InChIKeyWKHUANGTCPHBQL-NJAFHUGGSA-N
XLogP0.27
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid
CID 176980947
methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
CID 10453253
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
methyl 3-acetylsulfanyl-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-methylheptanoate
CID 10070888
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
2-benzyl-3-methyl-N-(3-methylbutan-2-yl)butanamide
CID 142050065
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
(2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide
CID 159437525
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842

Frequently Asked Questions

What is the IUPAC name of [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid?
The IUPAC name of [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid (CID 153203172) is [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid.
What is the SMILES notation for [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid?
The canonical SMILES for [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid is COC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NCB(O)O)C(C)C.
What is the InChIKey of [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid?
The InChIKey is WKHUANGTCPHBQL-NJAFHUGGSA-N. The full InChI is InChI=1S/C22H33BN2O7/c1-14(2)17(12-20(27)32-4)22(29)25-18(11-16-8-6-5-7-9-16)19(26)10-15(3)21(28)24-13-23(30)31/h5-9,14-15,17-18,30-31H,10-13H2,1-4H3,(H,24,28)(H,25,29)/t15-,17+,18+/m1/s1.
What are the key properties of [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid?
[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid has a molecular weight of 448.33 g/mol, XLogP of 0.27, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid is sourced from PubChem (CID 153203172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).