tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

C33H43N5O2 — CID 164543540

About tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543540) has the molecular formula C33H43N5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
• PubChem CID: 164543540
• Molecular Formula: C33H43N5O2
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.34
• IUPAC Name: tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
• SMILES: Cc1ccc(C(/C=C\N)=C/Cc2cc(CN3CCCC(NC(=O)OC(C)(C)C)C3)cc(-n3cnc(C)c3)c2)cc1
• InChI: InChI=1S/C33H43N5O2/c1-24-8-11-28(12-9-24)29(14-15-34)13-10-26-17-27(19-31(18-26)38-20-25(2)35-23-38)21-37-16-6-7-30(22-37)36-32(39)40-33(3,4)5/h8-9,11-15,17-20,23,30H,6-7,10,16,21-22,34H2,1-5H3,(H,36,39)/b15-14-,29-13+
• InChIKey: FEKCTHFMSGRZRU-CXMNLXFVSA-N
• XLogP: 6.08
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (CID 164543540) is tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is Cc1ccc(C(/C=C\N)=C/Cc2cc(CN3CCCC(NC(=O)OC(C)(C)C)C3)cc(-n3cnc(C)c3)c2)cc1.

What is the InChIKey of tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The InChIKey is FEKCTHFMSGRZRU-CXMNLXFVSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-24-8-11-28(12-9-24)29(14-15-34)13-10-26-17-27(19-31(18-26)38-20-25(2)35-23-38)21-37-16-6-7-30(22-37)36-32(39)40-33(3,4)5/h8-9,11-15,17-20,23,30H,6-7,10,16,21-22,34H2,1-5H3,(H,36,39)/b15-14-,29-13+.

What are the key properties of tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 541.74 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3-[(2E,4Z)-5-amino-3-(4-methylphenyl)penta-2,4-dienyl]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).