benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H34N3O3+ — CID 155523099

IUPACbenzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[n+]1ccccc1/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H33N3O3/c1-36-22-12-11-19-30(36)21-20-29(23-26-13-5-2-6-14-26)34-32(37)31(24-27-15-7-3-8-16-27)35-33(38)39-25-28-17-9-4-10-18-28/h2-22,29,31H,23-25H2,1H3,(H-,34,35,37,38)/p+1/b21-20+/t29-,31+/m1/s1
InChIKeyFJXWVAUWWYLARM-XELZMEPWSA-O
MW520.65 g/mol
LogP4.79
Rot. Bonds11

About benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 155523099) has the molecular formula C33H34N3O3+ and a molecular weight of 520.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID155523099
Molecular FormulaC33H34N3O3+
Molecular Weight520.65 g/mol
Exact Mass520.26
IUPAC Namebenzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[n+]1ccccc1/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H33N3O3/c1-36-22-12-11-19-30(36)21-20-29(23-26-13-5-2-6-14-26)34-32(37)31(24-27-15-7-3-8-16-27)35-33(38)39-25-28-17-9-4-10-18-28/h2-22,29,31H,23-25H2,1H3,(H-,34,35,37,38)/p+1/b21-20+/t29-,31+/m1/s1
InChIKeyFJXWVAUWWYLARM-XELZMEPWSA-O
XLogP4.79
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(E,2S)-4-(3-methyl-1,3-thiazol-3-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155525668
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
CID 155556968
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
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benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 155526723
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 155523099) is benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C[n+]1ccccc1/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FJXWVAUWWYLARM-XELZMEPWSA-O. The full InChI is InChI=1S/C33H33N3O3/c1-36-22-12-11-19-30(36)21-20-29(23-26-13-5-2-6-14-26)34-32(37)31(24-27-15-7-3-8-16-27)35-33(38)39-25-28-17-9-4-10-18-28/h2-22,29,31H,23-25H2,1H3,(H-,34,35,37,38)/p+1/b21-20+/t29-,31+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 520.65 g/mol, XLogP of 4.79, 11 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,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 155523099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).