(2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate

C29H30B2N4O12 — CID 170523645

About (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate

(2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate (PubChem CID 170523645) has the molecular formula C29H30B2N4O12 and a molecular weight of 648.20 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate
• PubChem CID: 170523645
• Molecular Formula: C29H30B2N4O12
• Molecular Weight: 648.20 g/mol
• Exact Mass: 648.20
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate
• SMILES: O=C(C[C@@H](CO)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H30B2N4O12/c36-12-20(10-26(39)47-35-24(37)5-6-25(35)38)33-28(41)23-9-19(32-27(40)15-1-3-17-13-45-30(43)21(17)7-15)11-34(23)29(42)16-2-4-18-14-46-31(44)22(18)8-16/h1-4,7-8,19-20,23,36,43-44H,5-6,9-14H2,(H,32,40)(H,33,41)/t19-,20+,23+/m1/s1
• InChIKey: DVBDCEWGVCSBBW-QTEQDKRBSA-N
• XLogP: -3.39
• TPSA: 221.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.20
LogP ≤ 5	-3.39
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)-4-hydroxy-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]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate (CID 170523645) is (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate is O=C(C[C@@H](CO)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate?

The InChIKey is DVBDCEWGVCSBBW-QTEQDKRBSA-N. The full InChI is InChI=1S/C29H30B2N4O12/c36-12-20(10-26(39)47-35-24(37)5-6-25(35)38)33-28(41)23-9-19(32-27(40)15-1-3-17-13-45-30(43)21(17)7-15)11-34(23)29(42)16-2-4-18-14-46-31(44)22(18)8-16/h1-4,7-8,19-20,23,36,43-44H,5-6,9-14H2,(H,32,40)(H,33,41)/t19-,20+,23+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate?

(2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-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]butanoate has a molecular weight of 648.20 g/mol, XLogP of -3.39, 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)-4-hydroxy-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]butanoate is sourced from PubChem (CID 170523645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).