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

C36H42BN3O7 — CID 52946302

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

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (PubChem CID 52946302) has the molecular formula C36H42BN3O7 and a molecular weight of 639.56 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-2-ylacetyl)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-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
• PubChem CID: 52946302
• Molecular Formula: C36H42BN3O7
• Molecular Weight: 639.56 g/mol
• Exact Mass: 639.31
• IUPAC Name: [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
• SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc2ccc3ccccc3c2)C(C)C)B(O)O)cc1
• InChI: InChI=1S/C36H42BN3O7/c1-23(2)34(36(43)39-32(37(44)45)21-25-12-17-30(47-4)18-13-25)40-35(42)31(20-24-10-15-29(46-3)16-11-24)38-33(41)22-26-9-14-27-7-5-6-8-28(27)19-26/h5-19,23,31-32,34,44-45H,20-22H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)/t31-,32-,34-/m0/s1
• InChIKey: XKEALCHWPATNAU-HSRBSRBISA-N
• XLogP: 3.01
• TPSA: 146.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-2-ylacetyl)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-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (CID 52946302) is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-2-ylacetyl)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-[(2-naphthalen-2-ylacetyl)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-[(2-naphthalen-2-ylacetyl)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)Cc2ccc3ccccc3c2)C(C)C)B(O)O)cc1.

What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?

The InChIKey is XKEALCHWPATNAU-HSRBSRBISA-N. The full InChI is InChI=1S/C36H42BN3O7/c1-23(2)34(36(43)39-32(37(44)45)21-25-12-17-30(47-4)18-13-25)40-35(42)31(20-24-10-15-29(46-3)16-11-24)38-33(41)22-26-9-14-27-7-5-6-8-28(27)19-26/h5-19,23,31-32,34,44-45H,20-22H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)/t31-,32-,34-/m0/s1.

What are the key properties of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid has a molecular weight of 639.56 g/mol, XLogP of 3.01, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 52946302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).