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]-3-(2-methoxyphenyl)propanoic acid

C31H31B2N3O10 — CID 174145984

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]-3-(2-methoxyphenyl)propanoic 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]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 174145984) 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]-3-(2-methoxyphenyl)propanoic 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]-3-(2-methoxyphenyl)propanoic acid
• PubChem CID: 174145984
• 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]-3-(2-methoxyphenyl)propanoic acid
• SMILES: COc1ccccc1C(CC(=O)O)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/c1-44-27-5-3-2-4-22(27)25(13-28(37)38)35-30(40)26-12-21(34-29(39)17-6-8-19-15-45-32(42)23(19)10-17)14-36(26)31(41)18-7-9-20-16-46-33(43)24(20)11-18/h2-11,21,25-26,42-43H,12-16H2,1H3,(H,34,39)(H,35,40)(H,37,38)/t21-,25?,26+/m1/s1
• InChIKey: ZMNBPADJVKFGHT-QXPSIZDHSA-N
• XLogP: -0.52
• TPSA: 183.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.22
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
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]-3-(2-methoxyphenyl)propanoic 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]-3-(2-methoxyphenyl)propanoic acid (CID 174145984) 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]-3-(2-methoxyphenyl)propanoic 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]-3-(2-methoxyphenyl)propanoic 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]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1C(CC(=O)O)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]-3-(2-methoxyphenyl)propanoic acid?

The InChIKey is ZMNBPADJVKFGHT-QXPSIZDHSA-N. The full InChI is InChI=1S/C31H31B2N3O10/c1-44-27-5-3-2-4-22(27)25(13-28(37)38)35-30(40)26-12-21(34-29(39)17-6-8-19-15-45-32(42)23(19)10-17)14-36(26)31(41)18-7-9-20-16-46-33(43)24(20)11-18/h2-11,21,25-26,42-43H,12-16H2,1H3,(H,34,39)(H,35,40)(H,37,38)/t21-,25?,26+/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]-3-(2-methoxyphenyl)propanoic 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]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 627.22 g/mol, XLogP of -0.52, 9 rotatable bonds, 5 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]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 174145984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).