5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide

C34H44N4O2 — CID 166880417

About 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide

5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide (PubChem CID 166880417) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide.

Molecular Properties

• Compound Name: 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide
• PubChem CID: 166880417
• Molecular Formula: C34H44N4O2
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.35
• IUPAC Name: 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide
• SMILES: C=C(/C=C\C=C/C)[C@@]1(CCC(C)C)N=C(N)N(Cc2ccc(C(C)(C)C)c(C(=O)NCc3ccccc3)c2)C1=O
• InChI: InChI=1S/C34H44N4O2/c1-8-9-11-14-25(4)34(20-19-24(2)3)31(40)38(32(35)37-34)23-27-17-18-29(33(5,6)7)28(21-27)30(39)36-22-26-15-12-10-13-16-26/h8-18,21,24H,4,19-20,22-23H2,1-3,5-7H3,(H2,35,37)(H,36,39)/b9-8-,14-11-/t34-/m1/s1
• InChIKey: RBJHTMFOCQUALP-RUQWAWQWSA-N
• XLogP: 6.43
• TPSA: 87.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide?

The IUPAC name of 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide (CID 166880417) is 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide.

What is the SMILES notation for 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide?

The canonical SMILES for 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide is C=C(/C=C\C=C/C)[C@@]1(CCC(C)C)N=C(N)N(Cc2ccc(C(C)(C)C)c(C(=O)NCc3ccccc3)c2)C1=O.

What is the InChIKey of 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide?

The InChIKey is RBJHTMFOCQUALP-RUQWAWQWSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-8-9-11-14-25(4)34(20-19-24(2)3)31(40)38(32(35)37-34)23-27-17-18-29(33(5,6)7)28(21-27)30(39)36-22-26-15-12-10-13-16-26/h8-18,21,24H,4,19-20,22-23H2,1-3,5-7H3,(H2,35,37)(H,36,39)/b9-8-,14-11-/t34-/m1/s1.

What are the key properties of 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide?

5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide has a molecular weight of 540.75 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4R)-2-amino-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-(3-methylbutyl)-5-oxoimidazol-1-yl]methyl]-N-benzyl-2-tert-butylbenzamide is sourced from PubChem (CID 166880417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).