2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

C16H28N4O4 — CID 70493103

IUPAC2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESNCCCCC(N)C(=O)C1(C(=O)O)CCCN1C(=O)C1CCCN1
InChIInChI=1S/C16H28N4O4/c17-8-2-1-5-11(18)13(21)16(15(23)24)7-4-10-20(16)14(22)12-6-3-9-19-12/h11-12,19H,1-10,17-18H2,(H,23,24)
InChIKeyUEYNGDBJMLSMLB-UHFFFAOYSA-N
MW340.42 g/mol
LogP-0.79
Rot. Bonds8

About 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 70493103) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID70493103
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESNCCCCC(N)C(=O)C1(C(=O)O)CCCN1C(=O)C1CCCN1
InChIInChI=1S/C16H28N4O4/c17-8-2-1-5-11(18)13(21)16(15(23)24)7-4-10-20(16)14(22)12-6-3-9-19-12/h11-12,19H,1-10,17-18H2,(H,23,24)
InChIKeyUEYNGDBJMLSMLB-UHFFFAOYSA-N
XLogP-0.79
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 161069597
bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 67117699
(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20598904
2-methyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 103871068
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20751279
1-azaspiro[3.3]heptan-1-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 130643737
(2R)-2-nitro-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175817868
bis(2-aminoacetic acid);(2S)-2-amino-3-methylbutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 68976268
butanedioic acid;bis((2S)-2-cyano-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide)
CID 69432096
1-(piperidine-2-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106975985
(2R)-2-benzyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 129048718
2-methyl-1-[(2R)-piperidine-2-carbonyl]piperidine-2-carboxylic acid
CID 104914695

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 70493103) is 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid is NCCCCC(N)C(=O)C1(C(=O)O)CCCN1C(=O)C1CCCN1.
What is the InChIKey of 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UEYNGDBJMLSMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O4/c17-8-2-1-5-11(18)13(21)16(15(23)24)7-4-10-20(16)14(22)12-6-3-9-19-12/h11-12,19H,1-10,17-18H2,(H,23,24).
What are the key properties of 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid?
2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of -0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diaminohexanoyl)-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70493103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).