(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C17H34BN5O6S — CID 164837436

About (3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837436) has the molecular formula C17H34BN5O6S and a molecular weight of 447.37 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 164837436
• Molecular Formula: C17H34BN5O6S
• Molecular Weight: 447.37 g/mol
• Exact Mass: 447.23
• IUPAC Name: (3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: N[C@@]1(C(=O)O)CN(S(=O)(=O)N(CC2CCCNC2)C2CNC2)C[C@@H]1CCCB(O)O
• InChI: InChI=1S/C17H34BN5O6S/c19-17(16(24)25)12-22(11-14(17)4-1-5-18(26)27)30(28,29)23(15-8-21-9-15)10-13-3-2-6-20-7-13/h13-15,20-21,26-27H,1-12,19H2,(H,24,25)/t13?,14-,17-/m0/s1
• InChIKey: FDQOGCSBFZUOBO-HUUYTVAOSA-N
• XLogP: -2.53
• TPSA: 168.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.37
LogP ≤ 5	-2.53
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-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837436) is (3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(S(=O)(=O)N(CC2CCCNC2)C2CNC2)C[C@@H]1CCCB(O)O.

What is the InChIKey of (3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is FDQOGCSBFZUOBO-HUUYTVAOSA-N. The full InChI is InChI=1S/C17H34BN5O6S/c19-17(16(24)25)12-22(11-14(17)4-1-5-18(26)27)30(28,29)23(15-8-21-9-15)10-13-3-2-6-20-7-13/h13-15,20-21,26-27H,1-12,19H2,(H,24,25)/t13?,14-,17-/m0/s1.

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

(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 447.37 g/mol, XLogP of -2.53, 10 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-[azetidin-3-yl(piperidin-3-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).