(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde

C11H21N3O2 — CID 173326830

IUPAC(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde
SMILESNCCCCC(N)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C11H21N3O2/c12-6-2-1-5-10(13)11(16)14-7-3-4-9(14)8-15/h8-10H,1-7,12-13H2/t9-,10?/m0/s1
InChIKeyWZRXUHQFHOAJTO-RGURZIINSA-N
MW227.31 g/mol
LogP-0.37
Rot. Bonds6

About (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde

(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde (PubChem CID 173326830) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde
PubChem CID173326830
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde
SMILESNCCCCC(N)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C11H21N3O2/c12-6-2-1-5-10(13)11(16)14-7-3-4-9(14)8-15/h8-10H,1-7,12-13H2/t9-,10?/m0/s1
InChIKeyWZRXUHQFHOAJTO-RGURZIINSA-N
XLogP-0.37
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbaldehyde
CID 173376381
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
(2R)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 90727915
1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
CID 10014450
(2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
CID 123424315
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 18307991
(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 90705274
(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 90472143
(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 118063861

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde (CID 173326830) is (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde is NCCCCC(N)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde?
The InChIKey is WZRXUHQFHOAJTO-RGURZIINSA-N. The full InChI is InChI=1S/C11H21N3O2/c12-6-2-1-5-10(13)11(16)14-7-3-4-9(14)8-15/h8-10H,1-7,12-13H2/t9-,10?/m0/s1.
What are the key properties of (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde?
(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde has a molecular weight of 227.31 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 173326830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).