(2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate

C31H31B2F3N4O12 — CID 170523624

About (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate

(2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate (PubChem CID 170523624) has the molecular formula C31H31B2F3N4O12 and a molecular weight of 730.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate
• PubChem CID: 170523624
• Molecular Formula: C31H31B2F3N4O12
• Molecular Weight: 730.22 g/mol
• Exact Mass: 730.21
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate
• SMILES: C[C@@H](O)[C@H](CC(=O)ON1C(=O)CCC1=O)NC(=O)[C@@H]1C[C@@H](NC(=O)c2cc3c(c(C(F)(F)F)c2)COB3O)CN1C(=O)c1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C31H31B2F3N4O12/c1-14(41)23(10-27(44)52-40-25(42)4-5-26(40)43)38-29(46)24-9-18(11-39(24)30(47)15-2-3-16-12-50-32(48)21(16)7-15)37-28(45)17-6-20(31(34,35)36)19-13-51-33(49)22(19)8-17/h2-3,6-8,14,18,23-24,41,48-49H,4-5,9-13H2,1H3,(H,37,45)(H,38,46)/t14-,18-,23+,24+/m1/s1
• InChIKey: LBEJUCZBCJFLTP-KGRMGAOXSA-N
• XLogP: -1.98
• TPSA: 221.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.22
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate (CID 170523624) is (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate is C[C@@H](O)[C@H](CC(=O)ON1C(=O)CCC1=O)NC(=O)[C@@H]1C[C@@H](NC(=O)c2cc3c(c(C(F)(F)F)c2)COB3O)CN1C(=O)c1ccc2c(c1)B(O)OC2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate?

The InChIKey is LBEJUCZBCJFLTP-KGRMGAOXSA-N. The full InChI is InChI=1S/C31H31B2F3N4O12/c1-14(41)23(10-27(44)52-40-25(42)4-5-26(40)43)38-29(46)24-9-18(11-39(24)30(47)15-2-3-16-12-50-32(48)21(16)7-15)37-28(45)17-6-20(31(34,35)36)19-13-51-33(49)22(19)8-17/h2-3,6-8,14,18,23-24,41,48-49H,4-5,9-13H2,1H3,(H,37,45)(H,38,46)/t14-,18-,23+,24+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate?

(2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate has a molecular weight of 730.22 g/mol, XLogP of -1.98, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 170523624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).