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

C31H39BN4O7 — CID 52941453

IUPAC[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methylpyridine-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)c2ncccc2C)C(C)C)B(O)O)cc1
InChIInChI=1S/C31H39BN4O7/c1-19(2)27(30(38)35-26(32(40)41)18-22-10-14-24(43-5)15-11-22)36-29(37)25(17-21-8-12-23(42-4)13-9-21)34-31(39)28-20(3)7-6-16-33-28/h6-16,19,25-27,40-41H,17-18H2,1-5H3,(H,34,39)(H,35,38)(H,36,37)/t25-,26-,27-/m0/s1
InChIKeyXFXNQFXIWLUTSA-QKDODKLFSA-N
MW590.49 g/mol
LogP1.63
Rot. Bonds14

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

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (PubChem CID 52941453) has the molecular formula C31H39BN4O7 and a molecular weight of 590.49 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methylpyridine-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-[(3-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
PubChem CID52941453
Molecular FormulaC31H39BN4O7
Molecular Weight590.49 g/mol
Exact Mass590.29
IUPAC Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methylpyridine-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)c2ncccc2C)C(C)C)B(O)O)cc1
InChIInChI=1S/C31H39BN4O7/c1-19(2)27(30(38)35-26(32(40)41)18-22-10-14-24(43-5)15-11-22)36-29(37)25(17-21-8-12-23(42-4)13-9-21)34-31(39)28-20(3)7-6-16-33-28/h6-16,19,25-27,40-41H,17-18H2,1-5H3,(H,34,39)(H,35,38)(H,36,37)/t25-,26-,27-/m0/s1
InChIKeyXFXNQFXIWLUTSA-QKDODKLFSA-N
XLogP1.63
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.49
LogP ≤ 51.63
H-Bond Donors ≤ 55
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-[(3-methylpyridine-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-[(3-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (CID 52941453) is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methylpyridine-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-[(3-methylpyridine-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-[(3-methylpyridine-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)c2ncccc2C)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The InChIKey is XFXNQFXIWLUTSA-QKDODKLFSA-N. The full InChI is InChI=1S/C31H39BN4O7/c1-19(2)27(30(38)35-26(32(40)41)18-22-10-14-24(43-5)15-11-22)36-29(37)25(17-21-8-12-23(42-4)13-9-21)34-31(39)28-20(3)7-6-16-33-28/h6-16,19,25-27,40-41H,17-18H2,1-5H3,(H,34,39)(H,35,38)(H,36,37)/t25-,26-,27-/m0/s1.
What are the key properties of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(3-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid has a molecular weight of 590.49 g/mol, XLogP of 1.63, 14 rotatable bonds, 5 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-[(3-methylpyridine-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 52941453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).