(2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione

C18H20N2O2 — CID 57223184

IUPAC(2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione
SMILESN[C@@H](Cc1ccccc1)C(=O)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H20N2O2/c19-15(11-13-7-3-1-4-8-13)17(21)18(22)16(20)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19-20H2/t15-,16-/m0/s1
InChIKeyUYLLMYZLFSXUKR-HOTGVXAUSA-N
MW296.37 g/mol
LogP1.26
Rot. Bonds7

About (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione

(2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione (PubChem CID 57223184) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione.

Molecular Properties

Compound Name(2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione
PubChem CID57223184
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione
SMILESN[C@@H](Cc1ccccc1)C(=O)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H20N2O2/c19-15(11-13-7-3-1-4-8-13)17(21)18(22)16(20)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19-20H2/t15-,16-/m0/s1
InChIKeyUYLLMYZLFSXUKR-HOTGVXAUSA-N
XLogP1.26
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione?
The IUPAC name of (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione (CID 57223184) is (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione.
What is the SMILES notation for (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione?
The canonical SMILES for (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione is N[C@@H](Cc1ccccc1)C(=O)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione?
The InChIKey is UYLLMYZLFSXUKR-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-15(11-13-7-3-1-4-8-13)17(21)18(22)16(20)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19-20H2/t15-,16-/m0/s1.
What are the key properties of (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione?
(2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione has a molecular weight of 296.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione is sourced from PubChem (CID 57223184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).