(2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one

C15H29N6O2+ — CID 159179463

IUPAC(2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one
SMILESNCCCC[C@H](N)C(=O)C1=NC=C[NH+]1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C15H28N6O2/c16-7-3-1-5-11(18)13(22)14-20-9-10-21(14)15(23)12(19)6-2-4-8-17/h9-12H,1-8,16-19H2/p+1/t11-,12-/m0/s1
InChIKeyKMRXBQZELIYYKY-RYUDHWBXSA-O
MW325.44 g/mol
LogP-2.24
Rot. Bonds11

About (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one

(2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one (PubChem CID 159179463) has the molecular formula C15H29N6O2+ and a molecular weight of 325.44 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one
PubChem CID159179463
Molecular FormulaC15H29N6O2+
Molecular Weight325.44 g/mol
Exact Mass325.23
IUPAC Name(2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one
SMILESNCCCC[C@H](N)C(=O)C1=NC=C[NH+]1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C15H28N6O2/c16-7-3-1-5-11(18)13(22)14-20-9-10-21(14)15(23)12(19)6-2-4-8-17/h9-12H,1-8,16-19H2/p+1/t11-,12-/m0/s1
InChIKeyKMRXBQZELIYYKY-RYUDHWBXSA-O
XLogP-2.24
TPSA155.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Oxopentan-3-yl)-3-(4-oxopentylamino)pyrazin-2-one
CID 22969712
N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
CID 88938553
[4-imino-6-[[3-oxo-4-[(2S)-1-oxo-1-[(2-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]pyrazin-2-yl]amino]hexan-3-ylidene]azanide
CID 142039138
5-[(3-Oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanamide
CID 106238757
2-(2-oxoazepan-1-yl)-N-[1-(2-oxo-1H-pyrazin-3-yl)pyrrolidin-3-yl]acetamide
CID 136567108
(2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 142039139

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one (CID 159179463) is (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one is NCCCC[C@H](N)C(=O)C1=NC=C[NH+]1C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one?
The InChIKey is KMRXBQZELIYYKY-RYUDHWBXSA-O. The full InChI is InChI=1S/C15H28N6O2/c16-7-3-1-5-11(18)13(22)14-20-9-10-21(14)15(23)12(19)6-2-4-8-17/h9-12H,1-8,16-19H2/p+1/t11-,12-/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one?
(2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one has a molecular weight of 325.44 g/mol, XLogP of -2.24, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one is sourced from PubChem (CID 159179463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).