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

C30H37BN4O7 — CID 52942681

IUPAC[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)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)c2ccccn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H37BN4O7/c1-19(2)27(30(38)34-26(31(39)40)18-21-10-14-23(42-4)15-11-21)35-29(37)25(17-20-8-12-22(41-3)13-9-20)33-28(36)24-7-5-6-16-32-24/h5-16,19,25-27,39-40H,17-18H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26-,27-/m0/s1
InChIKeyPJXQOPMMDSXMMZ-QKDODKLFSA-N
MW576.46 g/mol
LogP1.32
Rot. Bonds14

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

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (PubChem CID 52942681) has the molecular formula C30H37BN4O7 and a molecular weight of 576.46 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
PubChem CID52942681
Molecular FormulaC30H37BN4O7
Molecular Weight576.46 g/mol
Exact Mass576.28
IUPAC Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)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)c2ccccn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H37BN4O7/c1-19(2)27(30(38)34-26(31(39)40)18-21-10-14-23(42-4)15-11-21)35-29(37)25(17-20-8-12-22(41-3)13-9-20)33-28(36)24-7-5-6-16-32-24/h5-16,19,25-27,39-40H,17-18H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26-,27-/m0/s1
InChIKeyPJXQOPMMDSXMMZ-QKDODKLFSA-N
XLogP1.32
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.46
LogP ≤ 51.32
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-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (CID 52942681) is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)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-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)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)c2ccccn2)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The InChIKey is PJXQOPMMDSXMMZ-QKDODKLFSA-N. The full InChI is InChI=1S/C30H37BN4O7/c1-19(2)27(30(38)34-26(31(39)40)18-21-10-14-23(42-4)15-11-21)35-29(37)25(17-20-8-12-22(41-3)13-9-20)33-28(36)24-7-5-6-16-32-24/h5-16,19,25-27,39-40H,17-18H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26-,27-/m0/s1.
What are the key properties of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid has a molecular weight of 576.46 g/mol, XLogP of 1.32, 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-(pyridine-2-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 52942681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).