(3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid

C17H27BN4O11S — CID 155627395

About (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid (PubChem CID 155627395) has the molecular formula C17H27BN4O11S and a molecular weight of 506.30 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 155627395
• Molecular Formula: C17H27BN4O11S
• Molecular Weight: 506.30 g/mol
• Exact Mass: 506.15
• IUPAC Name: (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid
• SMILES: NC1CC1NS(=O)(=O)N1C[C@H](CCCB2OC(=O)C(CC(=O)O)(CC(=O)O)O2)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C17H27BN4O11S/c19-10-4-11(10)21-34(30,31)22-7-9(17(20,8-22)14(27)28)2-1-3-18-32-15(29)16(33-18,5-12(23)24)6-13(25)26/h9-11,21H,1-8,19-20H2,(H,23,24)(H,25,26)(H,27,28)/t9-,10?,11?,17-/m0/s1
• InChIKey: BXPSDCJGTOVWJD-FHCGWTLGSA-N
• XLogP: -2.84
• TPSA: 248.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.30
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid (CID 155627395) is (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid is NC1CC1NS(=O)(=O)N1C[C@H](CCCB2OC(=O)C(CC(=O)O)(CC(=O)O)O2)[C@](N)(C(=O)O)C1.

What is the InChIKey of (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid?

The InChIKey is BXPSDCJGTOVWJD-FHCGWTLGSA-N. The full InChI is InChI=1S/C17H27BN4O11S/c19-10-4-11(10)21-34(30,31)22-7-9(17(20,8-22)14(27)28)2-1-3-18-32-15(29)16(33-18,5-12(23)24)6-13(25)26/h9-11,21H,1-8,19-20H2,(H,23,24)(H,25,26)(H,27,28)/t9-,10?,11?,17-/m0/s1.

What are the key properties of (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 506.30 g/mol, XLogP of -2.84, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).