(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C17H34BN5O7S — CID 164837925

IUPAC(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1COCC1N(C1CCNCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C17H34BN5O7S/c19-14-9-30-10-15(14)23(13-3-6-21-7-4-13)31(28,29)22-8-12(2-1-5-18(26)27)17(20,11-22)16(24)25/h12-15,21,26-27H,1-11,19-20H2,(H,24,25)/t12-,14?,15?,17-/m0/s1
InChIKeyCDXTXNNXHLCDAZ-AIDBPNLOSA-N
MW463.37 g/mol
LogP-3.02
Rot. Bonds9

About (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837925) has the molecular formula C17H34BN5O7S and a molecular weight of 463.37 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837925
Molecular FormulaC17H34BN5O7S
Molecular Weight463.37 g/mol
Exact Mass463.23
IUPAC Name(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNC1COCC1N(C1CCNCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C17H34BN5O7S/c19-14-9-30-10-15(14)23(13-3-6-21-7-4-13)31(28,29)22-8-12(2-1-5-18(26)27)17(20,11-22)16(24)25/h12-15,21,26-27H,1-11,19-20H2,(H,24,25)/t12-,14?,15?,17-/m0/s1
InChIKeyCDXTXNNXHLCDAZ-AIDBPNLOSA-N
XLogP-3.02
TPSA191.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 5-3.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837925) is (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC1COCC1N(C1CCNCC1)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-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CDXTXNNXHLCDAZ-AIDBPNLOSA-N. The full InChI is InChI=1S/C17H34BN5O7S/c19-14-9-30-10-15(14)23(13-3-6-21-7-4-13)31(28,29)22-8-12(2-1-5-18(26)27)17(20,11-22)16(24)25/h12-15,21,26-27H,1-11,19-20H2,(H,24,25)/t12-,14?,15?,17-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 463.37 g/mol, XLogP of -3.02, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).