[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid

C30H37BN4O8 — CID 52943902

IUPAC[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cccc(=O)[nH]2)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H37BN4O8/c1-18(2)27(30(39)34-25(31(40)41)17-20-10-14-22(43-4)15-11-20)35-29(38)24(16-19-8-12-21(42-3)13-9-19)33-28(37)23-6-5-7-26(36)32-23/h5-15,18,24-25,27,40-41H,16-17H2,1-4H3,(H,32,36)(H,33,37)(H,34,39)(H,35,38)/t24-,25-,27-/m0/s1
InChIKeyWJWGBUDEULNEEU-KLJDGLGGSA-N
MW592.46 g/mol
LogP0.61
Rot. Bonds14

About [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (PubChem CID 52943902) has the molecular formula C30H37BN4O8 and a molecular weight of 592.46 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
PubChem CID52943902
Molecular FormulaC30H37BN4O8
Molecular Weight592.46 g/mol
Exact Mass592.27
IUPAC Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cccc(=O)[nH]2)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H37BN4O8/c1-18(2)27(30(39)34-25(31(40)41)17-20-10-14-22(43-4)15-11-20)35-29(38)24(16-19-8-12-21(42-3)13-9-19)33-28(37)23-6-5-7-26(36)32-23/h5-15,18,24-25,27,40-41H,16-17H2,1-4H3,(H,32,36)(H,33,37)(H,34,39)(H,35,38)/t24-,25-,27-/m0/s1
InChIKeyWJWGBUDEULNEEU-KLJDGLGGSA-N
XLogP0.61
TPSA179.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.46
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (CID 52943902) is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cccc(=O)[nH]2)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The InChIKey is WJWGBUDEULNEEU-KLJDGLGGSA-N. The full InChI is InChI=1S/C30H37BN4O8/c1-18(2)27(30(39)34-25(31(40)41)17-20-10-14-22(43-4)15-11-20)35-29(38)24(16-19-8-12-21(42-3)13-9-19)33-28(37)23-6-5-7-26(36)32-23/h5-15,18,24-25,27,40-41H,16-17H2,1-4H3,(H,32,36)(H,33,37)(H,34,39)(H,35,38)/t24-,25-,27-/m0/s1.
What are the key properties of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid has a molecular weight of 592.46 g/mol, XLogP of 0.61, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 52943902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).