3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid

C15H35BN4O4S — CID 167579848

IUPAC3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILESCCCCN(CCN(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C15H35BN4O4S/c1-4-5-9-19(11-10-18(2)3)25(23,24)20-12-14(15(17)13-20)7-6-8-16(21)22/h14-15,21-22H,4-13,17H2,1-3H3/t14-,15-/m0/s1
InChIKeyPIHPMHLCDJQDAQ-GJZGRUSLSA-N
MW378.35 g/mol
LogP-0.59
Rot. Bonds12

About 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid

3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid (PubChem CID 167579848) has the molecular formula C15H35BN4O4S and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
PubChem CID167579848
Molecular FormulaC15H35BN4O4S
Molecular Weight378.35 g/mol
Exact Mass378.25
IUPAC Name3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILESCCCCN(CCN(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C15H35BN4O4S/c1-4-5-9-19(11-10-18(2)3)25(23,24)20-12-14(15(17)13-20)7-6-8-16(21)22/h14-15,21-22H,4-13,17H2,1-3H3/t14-,15-/m0/s1
InChIKeyPIHPMHLCDJQDAQ-GJZGRUSLSA-N
XLogP-0.59
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837860
3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)
CID 167579845
3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid
CID 164837551
1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673218
(3R,4S)-3-amino-1-[2-aminoethyl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837844
1-(dibutylsulfamoyl)piperidine-4-carboxylic acid
CID 60857771
3-[(3S,4R)-4-amino-1-[(1-amino-2,2-difluorocyclopropyl)methylsulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837872
3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837887
(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775110
2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium
CID 164837617
3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837504
1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673222

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The IUPAC name of 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid (CID 167579848) is 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid.
What is the SMILES notation for 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The canonical SMILES for 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid is CCCCN(CCN(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.
What is the InChIKey of 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The InChIKey is PIHPMHLCDJQDAQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H35BN4O4S/c1-4-5-9-19(11-10-18(2)3)25(23,24)20-12-14(15(17)13-20)7-6-8-16(21)22/h14-15,21-22H,4-13,17H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid has a molecular weight of 378.35 g/mol, XLogP of -0.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid is sourced from PubChem (CID 167579848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).