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

C15H30BN5O7S — CID 164837585

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

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 164837585) has the molecular formula C15H30BN5O7S and a molecular weight of 435.31 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 164837585
• Molecular Formula: C15H30BN5O7S
• Molecular Weight: 435.31 g/mol
• Exact Mass: 435.20
• IUPAC Name: (3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid
• SMILES: NCC(N)C(=O)N(C1CCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C15H30BN5O7S/c17-7-12(18)13(22)21(11-4-1-5-11)29(27,28)20-8-10(3-2-6-16(25)26)15(19,9-20)14(23)24/h10-12,25-26H,1-9,17-19H2,(H,23,24)/t10-,12?,15-/m0/s1
• InChIKey: KXDRXMUZKVSNNH-BTXGZQJSSA-N
• XLogP: -3.13
• TPSA: 213.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.31
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid (CID 164837585) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid is NCC(N)C(=O)N(C1CCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.

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

The InChIKey is KXDRXMUZKVSNNH-BTXGZQJSSA-N. The full InChI is InChI=1S/C15H30BN5O7S/c17-7-12(18)13(22)21(11-4-1-5-11)29(27,28)20-8-10(3-2-6-16(25)26)15(19,9-20)14(23)24/h10-12,25-26H,1-9,17-19H2,(H,23,24)/t10-,12?,15-/m0/s1.

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

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 435.31 g/mol, XLogP of -3.13, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).