[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate

C25H28N2O4 — CID 102191303

IUPAC[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
SMILESO=C(/C=C/c1ccccc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C25H28N2O4/c28-23(17-16-19-10-4-1-5-11-19)27-22(24(29)26-21-14-8-3-9-15-21)18-31-25(30)20-12-6-2-7-13-20/h1-2,4-7,10-13,16-17,21-22H,3,8-9,14-15,18H2,(H,26,29)(H,27,28)/b17-16+/t22-/m0/s1
InChIKeyWFFOMHJMFVRMHV-QWYDYZLZSA-N
MW420.51 g/mol
LogP3.49
Rot. Bonds8

About [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate

[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate (PubChem CID 102191303) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
PubChem CID102191303
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
SMILESO=C(/C=C/c1ccccc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C25H28N2O4/c28-23(17-16-19-10-4-1-5-11-19)27-22(24(29)26-21-14-8-3-9-15-21)18-31-25(30)20-12-6-2-7-13-20/h1-2,4-7,10-13,16-17,21-22H,3,8-9,14-15,18H2,(H,26,29)(H,27,28)/b17-16+/t22-/m0/s1
InChIKeyWFFOMHJMFVRMHV-QWYDYZLZSA-N
XLogP3.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate with MolForge

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Related Compounds

Hexylcaine
CID 10770
Npc171139
CID 9832120
Aurantiamide Acetate
CID 10026486
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
2-benzamidoethyl Benzoate
CID 5131781
2-Oxo-1,2-diphenylethyl (cyclohexanecarbonyl)glycinate
CID 44143092
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Peptidyl ene diones, COOEt
CID 10983274
Hexadecanoic acid (S)-2-benzyloxycarbonyl-2-(2-tetradecanoylamino-acetylamino)-ethyl ester
CID 10101246
[(2R,5S,8R,14S,17R,20S,21S,22S,24E)-8-benzyl-14-[(2S)-butan-2-yl]-20-[(E)-but-2-en-2-yl]-5,7,10,17,21,25-hexamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl] benzoate
CID 71463187

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate?
The IUPAC name of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate (CID 102191303) is [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate.
What is the SMILES notation for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate?
The canonical SMILES for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate is O=C(/C=C/c1ccccc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate?
The InChIKey is WFFOMHJMFVRMHV-QWYDYZLZSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-23(17-16-19-10-4-1-5-11-19)27-22(24(29)26-21-14-8-3-9-15-21)18-31-25(30)20-12-6-2-7-13-20/h1-2,4-7,10-13,16-17,21-22H,3,8-9,14-15,18H2,(H,26,29)(H,27,28)/b17-16+/t22-/m0/s1.
What are the key properties of [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate?
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate has a molecular weight of 420.51 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate is sourced from PubChem (CID 102191303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).