(2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate

C29H29B2N5O12 — CID 170523654

About (2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate (PubChem CID 170523654) has the molecular formula C29H29B2N5O12 and a molecular weight of 661.20 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate
• PubChem CID: 170523654
• Molecular Formula: C29H29B2N5O12
• Molecular Weight: 661.20 g/mol
• Exact Mass: 661.20
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate
• SMILES: NC(=O)[C@H](CC(=O)ON1C(=O)CCC1=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/C29H29B2N5O12/c32-26(40)21(10-25(39)48-36-23(37)5-6-24(36)38)34-28(42)22-9-18(33-27(41)14-1-3-16-12-46-30(44)19(16)7-14)11-35(22)29(43)15-2-4-17-13-47-31(45)20(17)8-15/h1-4,7-8,18,21-22,44-45H,5-6,9-13H2,(H2,32,40)(H,33,41)(H,34,42)/t18-,21+,22+/m1/s1
• InChIKey: BOHHLFVSKXIHEL-COPCDDAFSA-N
• XLogP: -3.90
• TPSA: 244.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.20
LogP ≤ 5	-3.90
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-amino-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]-4-oxobutanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate (CID 170523654) is (2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate.

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

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate is NC(=O)[C@H](CC(=O)ON1C(=O)CCC1=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 (2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate?

The InChIKey is BOHHLFVSKXIHEL-COPCDDAFSA-N. The full InChI is InChI=1S/C29H29B2N5O12/c32-26(40)21(10-25(39)48-36-23(37)5-6-24(36)38)34-28(42)22-9-18(33-27(41)14-1-3-16-12-46-30(44)19(16)7-14)11-35(22)29(43)15-2-4-17-13-47-31(45)20(17)8-15/h1-4,7-8,18,21-22,44-45H,5-6,9-13H2,(H2,32,40)(H,33,41)(H,34,42)/t18-,21+,22+/m1/s1.

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

(2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-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]-4-oxobutanoate has a molecular weight of 661.20 g/mol, XLogP of -3.90, 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-amino-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]-4-oxobutanoate is sourced from PubChem (CID 170523654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).