[(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate

C33H34N2O4 — CID 122403823

IUPAC[(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)N[C@@H](c1ccccc1)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H34N2O4/c36-29(23-21-25-13-5-1-6-14-25)35-31(27-17-9-3-10-18-27)32(33(38)34-28-19-11-4-12-20-28)39-30(37)24-22-26-15-7-2-8-16-26/h1-3,5-10,13-18,21-24,28,31-32H,4,11-12,19-20H2,(H,34,38)(H,35,36)/b23-21+,24-22+/t31-,32+/m0/s1
InChIKeyVMNLLJVJGPUQPT-UTZBLQDVSA-N
MW522.65 g/mol
LogP5.63
Rot. Bonds10

About [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate

[(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 122403823) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID122403823
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name[(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)N[C@@H](c1ccccc1)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H34N2O4/c36-29(23-21-25-13-5-1-6-14-25)35-31(27-17-9-3-10-18-27)32(33(38)34-28-19-11-4-12-20-28)39-30(37)24-22-26-15-7-2-8-16-26/h1-3,5-10,13-18,21-24,28,31-32H,4,11-12,19-20H2,(H,34,38)(H,35,36)/b23-21+,24-22+/t31-,32+/m0/s1
InChIKeyVMNLLJVJGPUQPT-UTZBLQDVSA-N
XLogP5.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate (CID 122403823) is [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)N[C@@H](c1ccccc1)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is VMNLLJVJGPUQPT-UTZBLQDVSA-N. The full InChI is InChI=1S/C33H34N2O4/c36-29(23-21-25-13-5-1-6-14-25)35-31(27-17-9-3-10-18-27)32(33(38)34-28-19-11-4-12-20-28)39-30(37)24-22-26-15-7-2-8-16-26/h1-3,5-10,13-18,21-24,28,31-32H,4,11-12,19-20H2,(H,34,38)(H,35,36)/b23-21+,24-22+/t31-,32+/m0/s1.
What are the key properties of [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate?
[(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 522.65 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-(cyclohexylamino)-1-oxo-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 122403823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).