(2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate

C35H34B2N4O11 — CID 170523668

About (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (PubChem CID 170523668) has the molecular formula C35H34B2N4O11 and a molecular weight of 708.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
• PubChem CID: 170523668
• Molecular Formula: C35H34B2N4O11
• Molecular Weight: 708.30 g/mol
• Exact Mass: 708.24
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C35H34B2N4O11/c1-19(38-33(45)21-6-8-24-17-50-36(48)27(24)13-21)32(39-34(46)22-7-9-25-18-51-37(49)28(25)14-22)35(47)40-16-23-5-3-2-4-20(23)12-26(40)15-31(44)52-41-29(42)10-11-30(41)43/h2-9,13-14,19,26,32,48-49H,10-12,15-18H2,1H3,(H,38,45)(H,39,46)/t19-,26+,32-/m0/s1
• InChIKey: FLMLBZJZLNWSJQ-MUGYHNDRSA-N
• XLogP: -1.01
• TPSA: 201.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.30
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (CID 170523668) is (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?

The InChIKey is FLMLBZJZLNWSJQ-MUGYHNDRSA-N. The full InChI is InChI=1S/C35H34B2N4O11/c1-19(38-33(45)21-6-8-24-17-50-36(48)27(24)13-21)32(39-34(46)22-7-9-25-18-51-37(49)28(25)14-22)35(47)40-16-23-5-3-2-4-20(23)12-26(40)15-31(44)52-41-29(42)10-11-30(41)43/h2-9,13-14,19,26,32,48-49H,10-12,15-18H2,1H3,(H,38,45)(H,39,46)/t19-,26+,32-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?

(2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate has a molecular weight of 708.30 g/mol, XLogP of -1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is sourced from PubChem (CID 170523668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).