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

C32H31N3O3 — CID 155553085

IUPACbenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1
InChIKeyJSIMZLXUNMBVPN-OSEFVOAZSA-N
MW505.62 g/mol
LogP5.36
Rot. Bonds11

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

benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate (PubChem CID 155553085) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-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)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
PubChem CID155553085
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1
InChIKeyJSIMZLXUNMBVPN-OSEFVOAZSA-N
XLogP5.36
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.36
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)-1-phenyl-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)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate (CID 155553085) is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-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)-1-phenyl-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)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is JSIMZLXUNMBVPN-OSEFVOAZSA-N. The full InChI is InChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 5.36, 11 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)-1-phenyl-4-pyridin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 155553085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).