[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

C30H37BN4O8 — CID 52942718

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ncccc2O)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H37BN4O8/c1-18(2)26(29(38)34-25(31(40)41)17-20-9-13-22(43-4)14-10-20)35-28(37)23(16-19-7-11-21(42-3)12-8-19)33-30(39)27-24(36)6-5-15-32-27/h5-15,18,23,25-26,36,40-41H,16-17H2,1-4H3,(H,33,39)(H,34,38)(H,35,37)/t23-,25-,26-/m0/s1
InChIKeyVYZNGTJYJWZFID-RNXOBYDBSA-N
MW592.46 g/mol
LogP1.03
Rot. Bonds14

About [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (PubChem CID 52942718) has the molecular formula C30H37BN4O8 and a molecular weight of 592.46 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
PubChem CID52942718
Molecular FormulaC30H37BN4O8
Molecular Weight592.46 g/mol
Exact Mass592.27
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ncccc2O)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H37BN4O8/c1-18(2)26(29(38)34-25(31(40)41)17-20-9-13-22(43-4)14-10-20)35-28(37)23(16-19-7-11-21(42-3)12-8-19)33-30(39)27-24(36)6-5-15-32-27/h5-15,18,23,25-26,36,40-41H,16-17H2,1-4H3,(H,33,39)(H,34,38)(H,35,37)/t23-,25-,26-/m0/s1
InChIKeyVYZNGTJYJWZFID-RNXOBYDBSA-N
XLogP1.03
TPSA179.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.46
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (CID 52942718) is [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ncccc2O)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The InChIKey is VYZNGTJYJWZFID-RNXOBYDBSA-N. The full InChI is InChI=1S/C30H37BN4O8/c1-18(2)26(29(38)34-25(31(40)41)17-20-9-13-22(43-4)14-10-20)35-28(37)23(16-19-7-11-21(42-3)12-8-19)33-30(39)27-24(36)6-5-15-32-27/h5-15,18,23,25-26,36,40-41H,16-17H2,1-4H3,(H,33,39)(H,34,38)(H,35,37)/t23-,25-,26-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid has a molecular weight of 592.46 g/mol, XLogP of 1.03, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is sourced from PubChem (CID 52942718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).