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

C15H36BN5O4S — CID 164837860

IUPAC3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILESCN(C)CCN(CCN(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C15H36BN5O4S/c1-18(2)8-10-20(11-9-19(3)4)26(24,25)21-12-14(15(17)13-21)6-5-7-16(22)23/h14-15,22-23H,5-13,17H2,1-4H3/t14-,15-/m0/s1
InChIKeyHPTITLXLARTFKD-GJZGRUSLSA-N
MW393.36 g/mol
LogP-1.83
Rot. Bonds12

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

3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid (PubChem CID 164837860) has the molecular formula C15H36BN5O4S and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
PubChem CID164837860
Molecular FormulaC15H36BN5O4S
Molecular Weight393.36 g/mol
Exact Mass393.26
IUPAC Name3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILESCN(C)CCN(CCN(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C15H36BN5O4S/c1-18(2)8-10-20(11-9-19(3)4)26(24,25)21-12-14(15(17)13-21)6-5-7-16(22)23/h14-15,22-23H,5-13,17H2,1-4H3/t14-,15-/m0/s1
InChIKeyHPTITLXLARTFKD-GJZGRUSLSA-N
XLogP-1.83
TPSA113.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 167579848
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
3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837482
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
(3R,4S)-3-amino-1-[2-aminoethyl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837844
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
1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673218
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-propan-2-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837868

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The IUPAC name of 3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid (CID 164837860) is 3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid.
What is the SMILES notation for 3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The canonical SMILES for 3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid is CN(C)CCN(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-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The InChIKey is HPTITLXLARTFKD-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H36BN5O4S/c1-18(2)8-10-20(11-9-19(3)4)26(24,25)21-12-14(15(17)13-21)6-5-7-16(22)23/h14-15,22-23H,5-13,17H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of 3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid has a molecular weight of 393.36 g/mol, XLogP of -1.83, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid is sourced from PubChem (CID 164837860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).