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

C10H24BN5O4S — CID 164837504

IUPAC3-[(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
InChIInChI=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
InChIKeyGWJZLCIONCKXTG-IUCAKERBSA-N
MW321.21 g/mol
LogP-2.34
Rot. Bonds9

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 Name3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
PubChem CID164837504
Molecular FormulaC10H24BN5O4S
Molecular Weight321.21 g/mol
Exact Mass321.16
IUPAC Name3-[(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
InChIInChI=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
InChIKeyGWJZLCIONCKXTG-IUCAKERBSA-N
XLogP-2.34
TPSA165.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.21
LogP ≤ 5-2.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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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).