3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid

C31H31B2N3O10 — CID 174145949

About 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid

3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid (PubChem CID 174145949) has the molecular formula C31H31B2N3O10 and a molecular weight of 627.22 g/mol. Its IUPAC name is 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid
• PubChem CID: 174145949
• Molecular Formula: C31H31B2N3O10
• Molecular Weight: 627.22 g/mol
• Exact Mass: 627.22
• IUPAC Name: 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid
• SMILES: O=C(O)CC(Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C31H31B2N3O10/c37-24-7-1-17(2-8-24)9-22(13-28(38)39)34-30(41)27-12-23(35-29(40)18-3-5-20-15-45-32(43)25(20)10-18)14-36(27)31(42)19-4-6-21-16-46-33(44)26(21)11-19/h1-8,10-11,22-23,27,37,43-44H,9,12-16H2,(H,34,41)(H,35,40)(H,38,39)/t22?,23-,27+/m1/s1
• InChIKey: BGSAQLKVMFYNIQ-ODWFZDEGSA-N
• XLogP: -0.96
• TPSA: 194.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.22
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

The IUPAC name of 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid (CID 174145949) is 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid.

What is the SMILES notation for 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

The canonical SMILES for 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid is O=C(O)CC(Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2.

What is the InChIKey of 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

The InChIKey is BGSAQLKVMFYNIQ-ODWFZDEGSA-N. The full InChI is InChI=1S/C31H31B2N3O10/c37-24-7-1-17(2-8-24)9-22(13-28(38)39)34-30(41)27-12-23(35-29(40)18-3-5-20-15-45-32(43)25(20)10-18)14-36(27)31(42)19-4-6-21-16-46-33(44)26(21)11-19/h1-8,10-11,22-23,27,37,43-44H,9,12-16H2,(H,34,41)(H,35,40)(H,38,39)/t22?,23-,27+/m1/s1.

What are the key properties of 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid has a molecular weight of 627.22 g/mol, XLogP of -0.96, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 174145949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).