benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H36N3O3+ — CID 155541809

IUPACbenzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[n+]1ccccc1/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H35N3O3/c1-37-24-12-11-19-31(37)23-22-30(21-20-27-13-5-2-6-14-27)35-33(38)32(25-28-15-7-3-8-16-28)36-34(39)40-26-29-17-9-4-10-18-29/h2-19,22-24,30,32H,20-21,25-26H2,1H3,(H-,35,36,38,39)/p+1/b23-22+/t30-,32-/m0/s1
InChIKeyVZWOGJRVIYJLGW-WDWXGRBNSA-O
MW534.68 g/mol
LogP5.18
Rot. Bonds12

About benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 155541809) has the molecular formula C34H36N3O3+ and a molecular weight of 534.68 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID155541809
Molecular FormulaC34H36N3O3+
Molecular Weight534.68 g/mol
Exact Mass534.28
IUPAC Namebenzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[n+]1ccccc1/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H35N3O3/c1-37-24-12-11-19-31(37)23-22-30(21-20-27-13-5-2-6-14-27)35-33(38)32(25-28-15-7-3-8-16-28)36-34(39)40-26-29-17-9-4-10-18-29/h2-19,22-24,30,32H,20-21,25-26H2,1H3,(H-,35,36,38,39)/p+1/b23-22+/t30-,32-/m0/s1
InChIKeyVZWOGJRVIYJLGW-WDWXGRBNSA-O
XLogP5.18
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 155541809) is benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C[n+]1ccccc1/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is VZWOGJRVIYJLGW-WDWXGRBNSA-O. The full InChI is InChI=1S/C34H35N3O3/c1-37-24-12-11-19-31(37)23-22-30(21-20-27-13-5-2-6-14-27)35-33(38)32(25-28-15-7-3-8-16-28)36-34(39)40-26-29-17-9-4-10-18-29/h2-19,22-24,30,32H,20-21,25-26H2,1H3,(H-,35,36,38,39)/p+1/b23-22+/t30-,32-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 534.68 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 155541809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).