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

C14H29BN4O6S — CID 155627487

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

(3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155627487) has the molecular formula C14H29BN4O6S and a molecular weight of 392.29 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 155627487
• Molecular Formula: C14H29BN4O6S
• Molecular Weight: 392.29 g/mol
• Exact Mass: 392.19
• IUPAC Name: (3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: NC1CCCCC1NS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C14H29BN4O6S/c16-11-5-1-2-6-12(11)18-26(24,25)19-8-10(4-3-7-15(22)23)14(17,9-19)13(20)21/h10-12,18,22-23H,1-9,16-17H2,(H,20,21)/t10-,11?,12?,14-/m0/s1
• InChIKey: WCURKBJZQSIJLC-BBCYWQGDSA-N
• XLogP: -1.94
• TPSA: 179.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.29
LogP ≤ 5	-1.94
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-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155627487) is (3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC1CCCCC1NS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.

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

The InChIKey is WCURKBJZQSIJLC-BBCYWQGDSA-N. The full InChI is InChI=1S/C14H29BN4O6S/c16-11-5-1-2-6-12(11)18-26(24,25)19-8-10(4-3-7-15(22)23)14(17,9-19)13(20)21/h10-12,18,22-23H,1-9,16-17H2,(H,20,21)/t10-,11?,12?,14-/m0/s1.

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

(3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 392.29 g/mol, XLogP of -1.94, 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-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).