benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate

C33H33N3O3 — CID 155510715

IUPACbenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H33N3O3/c37-32(35-30(20-19-26-12-4-1-5-13-26)22-21-29-18-10-11-23-34-29)31(24-27-14-6-2-7-15-27)36-33(38)39-25-28-16-8-3-9-17-28/h1-18,21-23,30-31H,19-20,24-25H2,(H,35,37)(H,36,38)/b22-21+/t30-,31-/m0/s1
InChIKeyYZYQCVPDVPXOSC-VAUABMTCSA-N
MW519.65 g/mol
LogP5.75
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate (PubChem CID 155510715) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate
PubChem CID155510715
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H33N3O3/c37-32(35-30(20-19-26-12-4-1-5-13-26)22-21-29-18-10-11-23-34-29)31(24-27-14-6-2-7-15-27)36-33(38)39-25-28-16-8-3-9-17-28/h1-18,21-23,30-31H,19-20,24-25H2,(H,35,37)(H,36,38)/b22-21+/t30-,31-/m0/s1
InChIKeyYZYQCVPDVPXOSC-VAUABMTCSA-N
XLogP5.75
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.75
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,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate (CID 155510715) is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is YZYQCVPDVPXOSC-VAUABMTCSA-N. The full InChI is InChI=1S/C33H33N3O3/c37-32(35-30(20-19-26-12-4-1-5-13-26)22-21-29-18-10-11-23-34-29)31(24-27-14-6-2-7-15-27)36-33(38)39-25-28-16-8-3-9-17-28/h1-18,21-23,30-31H,19-20,24-25H2,(H,35,37)(H,36,38)/b22-21+/t30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 519.65 g/mol, XLogP of 5.75, 12 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,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 155510715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).