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

C31H32N3O3S+ — CID 155525668

About 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

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 (PubChem CID 155525668) has the molecular formula C31H32N3O3S+ and a molecular weight of 526.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155525668
• Molecular Formula: C31H32N3O3S+
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.22
• IUPAC Name: 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
• SMILES: C[n+]1ccsc1/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31N3O3S/c1-34-19-20-38-29(34)18-17-27(21-24-11-5-2-6-12-24)32-30(35)28(22-25-13-7-3-8-14-25)33-31(36)37-23-26-15-9-4-10-16-26/h2-20,27-28H,21-23H2,1H3,(H-,32,33,35,36)/p+1/b18-17+/t27-,28+/m1/s1
• InChIKey: XGQKIJDIZQZTEK-MQKGHYHGSA-O
• XLogP: 4.85
• TPSA: 71.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[n+]1ccsc1/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-(3-methyl-1,3-thiazol-3-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is XGQKIJDIZQZTEK-MQKGHYHGSA-O. The full InChI is InChI=1S/C31H31N3O3S/c1-34-19-20-38-29(34)18-17-27(21-24-11-5-2-6-12-24)32-30(35)28(22-25-13-7-3-8-14-25)33-31(36)37-23-26-15-9-4-10-16-26/h2-20,27-28H,21-23H2,1H3,(H-,32,33,35,36)/p+1/b18-17+/t27-,28+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 526.68 g/mol, XLogP of 4.85, 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-[[(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 is sourced from PubChem (CID 155525668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).