N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide

C25H33N3O4 — CID 11004679

IUPACN'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide
SMILESO=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)NO
InChIInChI=1S/C25H33N3O4/c29-23(15-9-1-2-10-16-24(30)28-32)27-22(19-21-13-7-4-8-14-21)25(31)26-18-17-20-11-5-3-6-12-20/h3-8,11-14,22,32H,1-2,9-10,15-19H2,(H,26,31)(H,27,29)(H,28,30)/t22-/m0/s1
InChIKeyGQDFAIQHVHQOKG-QFIPXVFZSA-N
MW439.56 g/mol
LogP2.92
Rot. Bonds14

About N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide

N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide (PubChem CID 11004679) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide
PubChem CID11004679
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC NameN'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide
SMILESO=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)NO
InChIInChI=1S/C25H33N3O4/c29-23(15-9-1-2-10-16-24(30)28-32)27-22(19-21-13-7-4-8-14-21)25(31)26-18-17-20-11-5-3-6-12-20/h3-8,11-14,22,32H,1-2,9-10,15-19H2,(H,26,31)(H,27,29)(H,28,30)/t22-/m0/s1
InChIKeyGQDFAIQHVHQOKG-QFIPXVFZSA-N
XLogP2.92
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Lisdexamfetamine
CID 11597698
L-Phenylalanyl-L-phenylalanine
CID 6993090
Phe-Gly
CID 6992304
3-((benzyl)(methylaminocarbonyl)methylaminocarbonyl)N-hydroxy-5-methylhexanamide
CID 194777
Pexiganan
CID 16132253
Sch 32615
CID 5486715
Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
AC-(D)Phe-pro-borolys-OH
CID 5288064
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
N-Cyclohexyl-2-phenylacetamide
CID 82500
Cyclo(-Gly-Phe)
CID 7076549
KB R8301
CID 10047585

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide?
The IUPAC name of N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide (CID 11004679) is N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide is O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)NO.
What is the InChIKey of N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide?
The InChIKey is GQDFAIQHVHQOKG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N3O4/c29-23(15-9-1-2-10-16-24(30)28-32)27-22(19-21-13-7-4-8-14-21)25(31)26-18-17-20-11-5-3-6-12-20/h3-8,11-14,22,32H,1-2,9-10,15-19H2,(H,26,31)(H,27,29)(H,28,30)/t22-/m0/s1.
What are the key properties of N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide?
N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide has a molecular weight of 439.56 g/mol, XLogP of 2.92, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]octanediamide is sourced from PubChem (CID 11004679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).