benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate

C26H27N3O3 — CID 155567173

IUPACbenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H27N3O3/c1-20(15-16-23-14-8-9-17-27-23)28-25(30)24(18-21-10-4-2-5-11-21)29-26(31)32-19-22-12-6-3-7-13-22/h2-17,20,24H,18-19H2,1H3,(H,28,30)(H,29,31)/b16-15+/t20-,24-/m0/s1
InChIKeyHORYKXQTOYPNOR-VNIUMRBFSA-N
MW429.52 g/mol
LogP4.14
Rot. Bonds9

About benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate (PubChem CID 155567173) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
PubChem CID155567173
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H27N3O3/c1-20(15-16-23-14-8-9-17-27-23)28-25(30)24(18-21-10-4-2-5-11-21)29-26(31)32-19-22-12-6-3-7-13-22/h2-17,20,24H,18-19H2,1H3,(H,28,30)(H,29,31)/b16-15+/t20-,24-/m0/s1
InChIKeyHORYKXQTOYPNOR-VNIUMRBFSA-N
XLogP4.14
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate (CID 155567173) is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate is C[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is HORYKXQTOYPNOR-VNIUMRBFSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-20(15-16-23-14-8-9-17-27-23)28-25(30)24(18-21-10-4-2-5-11-21)29-26(31)32-19-22-12-6-3-7-13-22/h2-17,20,24H,18-19H2,1H3,(H,28,30)(H,29,31)/b16-15+/t20-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 155567173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).