benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate

C36H34N2O6 — CID 45139383

IUPACbenzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate
SMILESO=C(/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H34N2O6/c39-33(37-31(23-27-13-5-1-6-14-27)35(41)43-25-29-17-9-3-10-18-29)21-22-34(40)38-32(24-28-15-7-2-8-16-28)36(42)44-26-30-19-11-4-12-20-30/h1-22,31-32H,23-26H2,(H,37,39)(H,38,40)/b22-21+/t31-,32-/m0/s1
InChIKeyJPRBZXCFLNKENW-QFDKVFPNSA-N
MW590.68 g/mol
LogP4.48
Rot. Bonds14

About benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 45139383) has the molecular formula C36H34N2O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate
PubChem CID45139383
Molecular FormulaC36H34N2O6
Molecular Weight590.68 g/mol
Exact Mass590.24
IUPAC Namebenzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate
SMILESO=C(/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H34N2O6/c39-33(37-31(23-27-13-5-1-6-14-27)35(41)43-25-29-17-9-3-10-18-29)21-22-34(40)38-32(24-28-15-7-2-8-16-28)36(42)44-26-30-19-11-4-12-20-30/h1-22,31-32H,23-26H2,(H,37,39)(H,38,40)/b22-21+/t31-,32-/m0/s1
InChIKeyJPRBZXCFLNKENW-QFDKVFPNSA-N
XLogP4.48
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate (CID 45139383) is benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate is O=C(/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is JPRBZXCFLNKENW-QFDKVFPNSA-N. The full InChI is InChI=1S/C36H34N2O6/c39-33(37-31(23-27-13-5-1-6-14-27)35(41)43-25-29-17-9-3-10-18-29)21-22-34(40)38-32(24-28-15-7-2-8-16-28)36(42)44-26-30-19-11-4-12-20-30/h1-22,31-32H,23-26H2,(H,37,39)(H,38,40)/b22-21+/t31-,32-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 590.68 g/mol, XLogP of 4.48, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(E)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 45139383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).