(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide

C11H22BrN3O3 — CID 131697995

IUPAC(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
SMILESBr.NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H21N3O3.BrH/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17;/h8-9H,1-7,12-13H2,(H,16,17);1H/t8-,9-;/m0./s1
InChIKeyLVFGZGWOLUNDOF-OZZZDHQUSA-N
MW324.22 g/mol
LogP0.10
Rot. Bonds6

About (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide

(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide (PubChem CID 131697995) has the molecular formula C11H22BrN3O3 and a molecular weight of 324.22 g/mol. Its IUPAC name is (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
PubChem CID131697995
Molecular FormulaC11H22BrN3O3
Molecular Weight324.22 g/mol
Exact Mass323.08
IUPAC Name(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
SMILESBr.NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H21N3O3.BrH/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17;/h8-9H,1-7,12-13H2,(H,16,17);1H/t8-,9-;/m0./s1
InChIKeyLVFGZGWOLUNDOF-OZZZDHQUSA-N
XLogP0.10
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145456631
(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11218768
(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11736661
1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18304408
1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18310234
1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18260305
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10255286
(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde
CID 173326830
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 102236985
(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18303615

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide?
The IUPAC name of (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide (CID 131697995) is (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide.
What is the SMILES notation for (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide?
The canonical SMILES for (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide is Br.NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide?
The InChIKey is LVFGZGWOLUNDOF-OZZZDHQUSA-N. The full InChI is InChI=1S/C11H21N3O3.BrH/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17;/h8-9H,1-7,12-13H2,(H,16,17);1H/t8-,9-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide?
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide has a molecular weight of 324.22 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide is sourced from PubChem (CID 131697995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).