(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid

C14H27BN4O6S — CID 164837754

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid (PubChem CID 164837754) has the molecular formula C14H27BN4O6S and a molecular weight of 390.27 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 164837754
• Molecular Formula: C14H27BN4O6S
• Molecular Weight: 390.27 g/mol
• Exact Mass: 390.17
• IUPAC Name: (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid
• SMILES: CN1CCN(S(=O)(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)C2C[C@@H]21
• InChI: InChI=1S/C14H27BN4O6S/c1-17-5-6-19(12-7-11(12)17)26(24,25)18-8-10(3-2-4-15(22)23)14(16,9-18)13(20)21/h10-12,22-23H,2-9,16H2,1H3,(H,20,21)/t10-,11-,12?,14-/m0/s1
• InChIKey: ASFDVZLLWPTCJS-XYXXDAQMSA-N
• XLogP: -2.41
• TPSA: 147.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.27
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	4
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-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid (CID 164837754) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid is CN1CCN(S(=O)(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C2)C2C[C@@H]21.

What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ASFDVZLLWPTCJS-XYXXDAQMSA-N. The full InChI is InChI=1S/C14H27BN4O6S/c1-17-5-6-19(12-7-11(12)17)26(24,25)18-8-10(3-2-4-15(22)23)14(16,9-18)13(20)21/h10-12,22-23H,2-9,16H2,1H3,(H,20,21)/t10-,11-,12?,14-/m0/s1.

What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 390.27 g/mol, XLogP of -2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[[(6S)-5-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]sulfonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).