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

C33H34IN3O3 — CID 155521212

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

benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide (PubChem CID 155521212) has the molecular formula C33H34IN3O3 and a molecular weight of 647.56 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide
• PubChem CID: 155521212
• Molecular Formula: C33H34IN3O3
• Molecular Weight: 647.56 g/mol
• Exact Mass: 647.16
• IUPAC Name: benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide
• SMILES: C[n+]1ccc(/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.[I-]
• InChI: InChI=1S/C33H33N3O3.HI/c1-36-21-19-26(20-22-36)17-18-30(23-27-11-5-2-6-12-27)34-32(37)31(24-28-13-7-3-8-14-28)35-33(38)39-25-29-15-9-4-10-16-29;/h2-22,30-31H,23-25H2,1H3,(H-,34,35,37,38);1H/b18-17+;/t30-,31+;/m1./s1
• InChIKey: OOLPUTMRIBNRLU-DPPASDPRSA-N
• XLogP: 1.79
• TPSA: 71.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.56
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide?

The IUPAC name of benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide (CID 155521212) is benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide.

What is the SMILES notation for benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide?

The canonical SMILES for benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide is C[n+]1ccc(/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.[I-].

What is the InChIKey of benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide?

The InChIKey is OOLPUTMRIBNRLU-DPPASDPRSA-N. The full InChI is InChI=1S/C33H33N3O3.HI/c1-36-21-19-26(20-22-36)17-18-30(23-27-11-5-2-6-12-27)34-32(37)31(24-28-13-7-3-8-14-28)35-33(38)39-25-29-15-9-4-10-16-29;/h2-22,30-31H,23-25H2,1H3,(H-,34,35,37,38);1H/b18-17+;/t30-,31+;/m1./s1.

What are the key properties of benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide?

benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide has a molecular weight of 647.56 g/mol, XLogP of 1.79, 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-4-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide is sourced from PubChem (CID 155521212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).