(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C₁₁H₂₅BN₄O₆S — CID 155627365

About (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155627365) has the molecular formula C₁₁H₂₅BN₄O₆S and a molecular weight of 352.22 g/mol. Its IUPAC name is (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 155627365
• Molecular Formula: C₁₁H₂₅BN₄O₆S
• Molecular Weight: 352.22 g/mol
• Exact Mass: 352.16
• IUPAC Name: (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(N)CNS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C11H25BN4O6S/c1-8(13)5-15-23(21,22)16-6-9(3-2-4-12(19)20)11(14,7-16)10(17)18/h8-9,15,19-20H,2-7,13-14H2,1H3,(H,17,18)/t8?,9-,11+/m1/s1
• InChIKey: IMHNYELMMKUJKO-SNZBGZMYSA-N
• XLogP: -2.87
• TPSA: 179.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.22
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155627365) is (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(N)CNS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@](N)(C(=O)O)C1.

What is the InChIKey of (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is IMHNYELMMKUJKO-SNZBGZMYSA-N. The full InChI is InChI=1S/C11H25BN4O6S/c1-8(13)5-15-23(21,22)16-6-9(3-2-4-12(19)20)11(14,7-16)10(17)18/h8-9,15,19-20H,2-7,13-14H2,1H3,(H,17,18)/t8?,9-,11+/m1/s1.

What are the key properties of (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.22 g/mol, XLogP of -2.87, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155627365 — identifiers, structure, computed properties (public domain)

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