2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium

C15H34BN4O6S+ — CID 164837617

IUPAC2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium
SMILESCCN(CC[N+](C)(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C15H33BN4O6S/c1-5-18(9-10-20(2,3)4)27(25,26)19-11-13(7-6-8-16(23)24)15(17,12-19)14(21)22/h13,23-24H,5-12,17H2,1-4H3/p+1/t13-,15-/m0/s1
InChIKeyNJRJPQBCIKKAAR-ZFWWWQNUSA-O
MW409.34 g/mol
LogP-1.77
Rot. Bonds11

About 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium

2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium (PubChem CID 164837617) has the molecular formula C15H34BN4O6S+ and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium
PubChem CID164837617
Molecular FormulaC15H34BN4O6S+
Molecular Weight409.34 g/mol
Exact Mass409.23
IUPAC Name2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium
SMILESCCN(CC[N+](C)(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C15H33BN4O6S/c1-5-18(9-10-20(2,3)4)27(25,26)19-11-13(7-6-8-16(23)24)15(17,12-19)14(21)22/h13,23-24H,5-12,17H2,1-4H3/p+1/t13-,15-/m0/s1
InChIKeyNJRJPQBCIKKAAR-ZFWWWQNUSA-O
XLogP-1.77
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Numidargistat
CID 131801114
(3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627371
(3R,4S)-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 57331355
(3R,4S)-3-amino-4-(3-boronopropyl)-1-isobutylpyrrolidine-3-carboxylic acid
CID 57331358
(3R,4S)-3-amino-1-[(2S)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155541393
(3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155545744
(3R,4S)-3-amino-1-(2-aminocyclopentyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 57331394
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 57331397
(3R,4S)-3-amino-1-(2-aminoethyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 57331437
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-(piperidin-1-yl)ethyl)pyrrolidine-3-carboxylic acid
CID 57331481
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(2-(diethylamino)ethyl)pyrrolidine-3-carboxylic acid
CID 57331482
US10098902, Example 35
CID 57331483

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium (CID 164837617) is 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium is CCN(CC[N+](C)(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium?
The InChIKey is NJRJPQBCIKKAAR-ZFWWWQNUSA-O. The full InChI is InChI=1S/C15H33BN4O6S/c1-5-18(9-10-20(2,3)4)27(25,26)19-11-13(7-6-8-16(23)24)15(17,12-19)14(21)22/h13,23-24H,5-12,17H2,1-4H3/p+1/t13-,15-/m0/s1.
What are the key properties of 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium?
2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium has a molecular weight of 409.34 g/mol, XLogP of -1.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium is sourced from PubChem (CID 164837617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).