3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid

C10H24BN5O4S — CID 164837504

About 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid

3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid (PubChem CID 164837504) has the molecular formula C10H24BN5O4S and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
• PubChem CID: 164837504
• Molecular Formula: C10H24BN5O4S
• Molecular Weight: 321.21 g/mol
• Exact Mass: 321.16
• IUPAC Name: 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
• SMILES: [H]/N=C(\N)CCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
• InChI: InChI=1S/C10H24BN5O4S/c12-9-7-16(6-8(9)2-1-4-11(17)18)21(19,20)15-5-3-10(13)14/h8-9,15,17-18H,1-7,12H2,(H3,13,14)/t8-,9-/m0/s1
• InChIKey: GWJZLCIONCKXTG-IUCAKERBSA-N
• XLogP: -2.34
• TPSA: 165.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.21
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid?

The IUPAC name of 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid (CID 164837504) is 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid.

What is the SMILES notation for 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid?

The canonical SMILES for 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid is [H]/N=C(\N)CCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.

What is the InChIKey of 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid?

The InChIKey is GWJZLCIONCKXTG-IUCAKERBSA-N. The full InChI is InChI=1S/C10H24BN5O4S/c12-9-7-16(6-8(9)2-1-4-11(17)18)21(19,20)15-5-3-10(13)14/h8-9,15,17-18H,1-7,12H2,(H3,13,14)/t8-,9-/m0/s1.

What are the key properties of 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid?

3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid has a molecular weight of 321.21 g/mol, XLogP of -2.34, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid is sourced from PubChem (CID 164837504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).