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

C28H31B2N5O11 — CID 170523633

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

(2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate (PubChem CID 170523633) has the molecular formula C28H31B2N5O11 and a molecular weight of 635.20 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate
• PubChem CID: 170523633
• Molecular Formula: C28H31B2N5O11
• Molecular Weight: 635.20 g/mol
• Exact Mass: 635.22
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)C(=O)N[C@@H](CN)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C28H31B2N5O11/c1-14(32-26(39)15-2-4-17-12-44-29(42)20(17)8-15)25(34-27(40)16-3-5-18-13-45-30(43)21(18)9-16)28(41)33-19(11-31)10-24(38)46-35-22(36)6-7-23(35)37/h2-5,8-9,14,19,25,42-43H,6-7,10-13,31H2,1H3,(H,32,39)(H,33,41)(H,34,40)/t14-,19+,25-/m0/s1
• InChIKey: GRTUHEXBYMYJJK-FSKGLPCWSA-N
• XLogP: -3.52
• TPSA: 235.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.20
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	6
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) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate (CID 170523633) is (2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate.

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

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

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

The InChIKey is GRTUHEXBYMYJJK-FSKGLPCWSA-N. The full InChI is InChI=1S/C28H31B2N5O11/c1-14(32-26(39)15-2-4-17-12-44-29(42)20(17)8-15)25(34-27(40)16-3-5-18-13-45-30(43)21(18)9-16)28(41)33-19(11-31)10-24(38)46-35-22(36)6-7-23(35)37/h2-5,8-9,14,19,25,42-43H,6-7,10-13,31H2,1H3,(H,32,39)(H,33,41)(H,34,40)/t14-,19+,25-/m0/s1.

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

(2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate has a molecular weight of 635.20 g/mol, XLogP of -3.52, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate is sourced from PubChem (CID 170523633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).