(3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C16H32BN5O7S — CID 164837583

About (3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837583) has the molecular formula C16H32BN5O7S and a molecular weight of 449.34 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 164837583
• Molecular Formula: C16H32BN5O7S
• Molecular Weight: 449.34 g/mol
• Exact Mass: 449.21
• IUPAC Name: (3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: CCN(C1C[C@H]1NC(=O)[C@H](C)N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C16H32BN5O7S/c1-3-22(13-7-12(13)20-14(23)10(2)18)30(28,29)21-8-11(5-4-6-17(26)27)16(19,9-21)15(24)25/h10-13,26-27H,3-9,18-19H2,1-2H3,(H,20,23)(H,24,25)/t10-,11-,12+,13?,16-/m0/s1
• InChIKey: KDFGTZDATFUADC-KBOPCFALSA-N
• XLogP: -2.88
• TPSA: 199.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.34
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837583) is (3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CCN(C1C[C@H]1NC(=O)[C@H](C)N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.

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

The InChIKey is KDFGTZDATFUADC-KBOPCFALSA-N. The full InChI is InChI=1S/C16H32BN5O7S/c1-3-22(13-7-12(13)20-14(23)10(2)18)30(28,29)21-8-11(5-4-6-17(26)27)16(19,9-21)15(24)25/h10-13,26-27H,3-9,18-19H2,1-2H3,(H,20,23)(H,24,25)/t10-,11-,12+,13?,16-/m0/s1.

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

(3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 449.34 g/mol, XLogP of -2.88, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).