(3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C13H27BN4O6S — CID 164837402

About (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837402) has the molecular formula C13H27BN4O6S and a molecular weight of 378.26 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 164837402
• Molecular Formula: C13H27BN4O6S
• Molecular Weight: 378.26 g/mol
• Exact Mass: 378.17
• IUPAC Name: (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: C[C@@]1(NS(=O)(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)C[C@@]1(C)N
• InChI: InChI=1S/C13H27BN4O6S/c1-11(15)7-12(11,2)17-25(23,24)18-6-9(4-3-5-14(21)22)13(16,8-18)10(19)20/h9,17,21-22H,3-8,15-16H2,1-2H3,(H,19,20)/t9-,11+,12+,13-/m0/s1
• InChIKey: PRXTZVJHSGIEGU-SQNXGDPESA-N
• XLogP: -2.33
• TPSA: 179.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.26
LogP ≤ 5	-2.33
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,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837402) is (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is C[C@@]1(NS(=O)(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)C[C@@]1(C)N.

What is the InChIKey of (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is PRXTZVJHSGIEGU-SQNXGDPESA-N. The full InChI is InChI=1S/C13H27BN4O6S/c1-11(15)7-12(11,2)17-25(23,24)18-6-9(4-3-5-14(21)22)13(16,8-18)10(19)20/h9,17,21-22H,3-8,15-16H2,1-2H3,(H,19,20)/t9-,11+,12+,13-/m0/s1.

What are the key properties of (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 378.26 g/mol, XLogP of -2.33, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).