2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C27H29B2N3O9 — CID 170597662

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

2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 170597662) has the molecular formula C27H29B2N3O9 and a molecular weight of 561.17 g/mol. Its IUPAC name is 2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
• PubChem CID: 170597662
• Molecular Formula: C27H29B2N3O9
• Molecular Weight: 561.17 g/mol
• Exact Mass: 561.21
• IUPAC Name: 2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
• SMILES: O=C(NC1C[C@@H](C(=O)NC2CCCC2C(=O)O)N(C(=O)c2ccc3c(c2)B(O)OC3)C1)c1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C27H29B2N3O9/c33-24(14-4-6-16-12-40-28(38)20(16)8-14)30-18-10-23(25(34)31-22-3-1-2-19(22)27(36)37)32(11-18)26(35)15-5-7-17-13-41-29(39)21(17)9-15/h4-9,18-19,22-23,38-39H,1-3,10-13H2,(H,30,33)(H,31,34)(H,36,37)/t18?,19?,22?,23-/m0/s1
• InChIKey: DYROJIPRAFQXOL-DIVRYIQPSA-N
• XLogP: -1.50
• TPSA: 174.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.17
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 170597662) is 2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

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

The canonical SMILES for 2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(NC1C[C@@H](C(=O)NC2CCCC2C(=O)O)N(C(=O)c2ccc3c(c2)B(O)OC3)C1)c1ccc2c(c1)B(O)OC2.

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

The InChIKey is DYROJIPRAFQXOL-DIVRYIQPSA-N. The full InChI is InChI=1S/C27H29B2N3O9/c33-24(14-4-6-16-12-40-28(38)20(16)8-14)30-18-10-23(25(34)31-22-3-1-2-19(22)27(36)37)32(11-18)26(35)15-5-7-17-13-41-29(39)21(17)9-15/h4-9,18-19,22-23,38-39H,1-3,10-13H2,(H,30,33)(H,31,34)(H,36,37)/t18?,19?,22?,23-/m0/s1.

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

2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 561.17 g/mol, XLogP of -1.50, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 170597662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).