2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

C28H34BN3O10 — CID 154504538

About 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (PubChem CID 154504538) has the molecular formula C28H34BN3O10 and a molecular weight of 583.40 g/mol. Its IUPAC name is 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• PubChem CID: 154504538
• Molecular Formula: C28H34BN3O10
• Molecular Weight: 583.40 g/mol
• Exact Mass: 583.23
• IUPAC Name: 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• SMILES: COC(=O)C[C@@]1(CC(=O)O)OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)[C@@H](C)O)OC1=O
• InChI: InChI=1S/C28H34BN3O10/c1-16(2)13-21(29-41-27(39)28(42-29,14-22(34)35)15-23(36)40-4)31-26(38)24(17(3)33)32-25(37)20-12-8-11-19(30-20)18-9-6-5-7-10-18/h5-12,16-17,21,24,33H,13-15H2,1-4H3,(H,31,38)(H,32,37)(H,34,35)/t17-,21+,24+,28-/m1/s1
• InChIKey: OPBHPZUHPRGUJP-ZCJNKJSCSA-N
• XLogP: 1.14
• TPSA: 190.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.40
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The IUPAC name of 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (CID 154504538) is 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The canonical SMILES for 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is COC(=O)C[C@@]1(CC(=O)O)OB([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)[C@@H](C)O)OC1=O.

What is the InChIKey of 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The InChIKey is OPBHPZUHPRGUJP-ZCJNKJSCSA-N. The full InChI is InChI=1S/C28H34BN3O10/c1-16(2)13-21(29-41-27(39)28(42-29,14-22(34)35)15-23(36)40-4)31-26(38)24(17(3)33)32-25(37)20-12-8-11-19(30-20)18-9-6-5-7-10-18/h5-12,16-17,21,24,33H,13-15H2,1-4H3,(H,31,38)(H,32,37)(H,34,35)/t17-,21+,24+,28-/m1/s1.

What are the key properties of 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid has a molecular weight of 583.40 g/mol, XLogP of 1.14, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-2-[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is sourced from PubChem (CID 154504538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).