benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C23H24N2O5 — CID 5287438

IUPACbenzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@@H](/C=C/C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1
InChIKeyNOXVWFAAXREWMI-GURWAVDKSA-N
MW408.45 g/mol
LogP2.35
Rot. Bonds10

About benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 5287438) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID5287438
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namebenzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@@H](/C=C/C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1
InChIKeyNOXVWFAAXREWMI-GURWAVDKSA-N
XLogP2.35
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 5287438) is benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C[C@@H](/C=C/C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is NOXVWFAAXREWMI-GURWAVDKSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 408.45 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 5287438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).