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

C17H28BN5O6S — CID 164837677

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

(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837677) has the molecular formula C17H28BN5O6S and a molecular weight of 441.32 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 164837677
• Molecular Formula: C17H28BN5O6S
• Molecular Weight: 441.32 g/mol
• Exact Mass: 441.19
• IUPAC Name: (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: NC1CC1N(Cc1ccccn1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C17H28BN5O6S/c19-14-8-15(14)23(10-13-5-1-2-7-21-13)30(28,29)22-9-12(4-3-6-18(26)27)17(20,11-22)16(24)25/h1-2,5,7,12,14-15,26-27H,3-4,6,8-11,19-20H2,(H,24,25)/t12-,14?,15?,17-/m0/s1
• InChIKey: ALLJPFFLXUNOGU-AIDBPNLOSA-N
• XLogP: -1.81
• TPSA: 183.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.32
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	5
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-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837677) is (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC1CC1N(Cc1ccccn1)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-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is ALLJPFFLXUNOGU-AIDBPNLOSA-N. The full InChI is InChI=1S/C17H28BN5O6S/c19-14-8-15(14)23(10-13-5-1-2-7-21-13)30(28,29)22-9-12(4-3-6-18(26)27)17(20,11-22)16(24)25/h1-2,5,7,12,14-15,26-27H,3-4,6,8-11,19-20H2,(H,24,25)/t12-,14?,15?,17-/m0/s1.

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

(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 441.32 g/mol, XLogP of -1.81, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).