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

C28H31B2N3O9 — CID 170523692

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

2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid (PubChem CID 170523692) has the molecular formula C28H31B2N3O9 and a molecular weight of 575.19 g/mol. Its IUPAC name is 2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid
• PubChem CID: 170523692
• Molecular Formula: C28H31B2N3O9
• Molecular Weight: 575.19 g/mol
• Exact Mass: 575.22
• IUPAC Name: 2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid
• SMILES: O=C(O)CC1(NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc4c(c3)B(O)OC4)CN2C(=O)c2ccc3c(c2)B(O)OC3)CCCC1
• InChI: InChI=1S/C28H31B2N3O9/c34-24(35)12-28(7-1-2-8-28)32-26(37)23-11-20(31-25(36)16-3-5-18-14-41-29(39)21(18)9-16)13-33(23)27(38)17-4-6-19-15-42-30(40)22(19)10-17/h3-6,9-10,20,23,39-40H,1-2,7-8,11-15H2,(H,31,36)(H,32,37)(H,34,35)/t20-,23-/m0/s1
• InChIKey: JKIOZABAMZEWNG-REWPJTCUSA-N
• XLogP: -0.96
• TPSA: 174.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.19
LogP ≤ 5	-0.96
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-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid?

The IUPAC name of 2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid (CID 170523692) is 2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid.

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

The canonical SMILES for 2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid is O=C(O)CC1(NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc4c(c3)B(O)OC4)CN2C(=O)c2ccc3c(c2)B(O)OC3)CCCC1.

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

The InChIKey is JKIOZABAMZEWNG-REWPJTCUSA-N. The full InChI is InChI=1S/C28H31B2N3O9/c34-24(35)12-28(7-1-2-8-28)32-26(37)23-11-20(31-25(36)16-3-5-18-14-41-29(39)21(18)9-16)13-33(23)27(38)17-4-6-19-15-42-30(40)22(19)10-17/h3-6,9-10,20,23,39-40H,1-2,7-8,11-15H2,(H,31,36)(H,32,37)(H,34,35)/t20-,23-/m0/s1.

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

2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid has a molecular weight of 575.19 g/mol, XLogP of -0.96, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(2S,4S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentyl]acetic acid is sourced from PubChem (CID 170523692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).