(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile

C11H20N4O — CID 11481506

IUPAC(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C11H20N4O/c12-6-2-1-5-10(14)11(16)15-7-3-4-9(15)8-13/h9-10H,1-7,12,14H2/t9-,10-/m0/s1
InChIKeyBEXSRKUIBIGLOG-UWVGGRQHSA-N
MW224.31 g/mol
LogP-0.04
Rot. Bonds5

About (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile (PubChem CID 11481506) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile
PubChem CID11481506
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C11H20N4O/c12-6-2-1-5-10(14)11(16)15-7-3-4-9(15)8-13/h9-10H,1-7,12,14H2/t9-,10-/m0/s1
InChIKeyBEXSRKUIBIGLOG-UWVGGRQHSA-N
XLogP-0.04
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile (CID 11481506) is (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is BEXSRKUIBIGLOG-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20N4O/c12-6-2-1-5-10(14)11(16)15-7-3-4-9(15)8-13/h9-10H,1-7,12,14H2/t9-,10-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 224.31 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 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-carbonitrile is sourced from PubChem (CID 11481506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).