(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C11H25BN4O6S — CID 155627365

IUPAC(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(N)CNS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H25BN4O6S/c1-8(13)5-15-23(21,22)16-6-9(3-2-4-12(19)20)11(14,7-16)10(17)18/h8-9,15,19-20H,2-7,13-14H2,1H3,(H,17,18)/t8?,9-,11+/m1/s1
InChIKeyIMHNYELMMKUJKO-SNZBGZMYSA-N
MW352.22 g/mol
LogP-2.87
Rot. Bonds9

About (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155627365) has the molecular formula C11H25BN4O6S and a molecular weight of 352.22 g/mol. Its IUPAC name is (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID155627365
Molecular FormulaC11H25BN4O6S
Molecular Weight352.22 g/mol
Exact Mass352.16
IUPAC Name(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(N)CNS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H25BN4O6S/c1-8(13)5-15-23(21,22)16-6-9(3-2-4-12(19)20)11(14,7-16)10(17)18/h8-9,15,19-20H,2-7,13-14H2,1H3,(H,17,18)/t8?,9-,11+/m1/s1
InChIKeyIMHNYELMMKUJKO-SNZBGZMYSA-N
XLogP-2.87
TPSA179.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.22
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 167690683
(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627405
(3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837402
(3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 175775109
(3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155545744
(3R,4S)-3-amino-1-[1-aminopropan-2-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627484
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-propan-2-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837868
(3S,4R)-3-amino-1-[(1-aminocyclopropyl)methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775114
(3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627487
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
CID 164837952
(3R,4S)-3-amino-1-(2-amino-3,3-difluoropropoxy)sulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627298
(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837821

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155627365) is (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(N)CNS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IMHNYELMMKUJKO-SNZBGZMYSA-N. The full InChI is InChI=1S/C11H25BN4O6S/c1-8(13)5-15-23(21,22)16-6-9(3-2-4-12(19)20)11(14,7-16)10(17)18/h8-9,15,19-20H,2-7,13-14H2,1H3,(H,17,18)/t8?,9-,11+/m1/s1.
What are the key properties of (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.22 g/mol, XLogP of -2.87, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).