(4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide

C34H50N4O5 — CID 144970507

About (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide

(4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide (PubChem CID 144970507) has the molecular formula C34H50N4O5 and a molecular weight of 594.80 g/mol. Its IUPAC name is (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide.

Molecular Properties

• Compound Name: (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide
• PubChem CID: 144970507
• Molecular Formula: C34H50N4O5
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.38
• IUPAC Name: (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide
• SMILES: C=C/C=C(\C=C)CC(NC(=O)C(CC(C)C)NC(=O)C(N)CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C34H50N4O5/c1-8-13-24(9-2)20-29(33(42)36-27(18-22(3)4)30(39)34(7)21-43-34)38-32(41)28(19-23(5)6)37-31(40)26(35)17-16-25-14-11-10-12-15-25/h8-15,22-23,26-29H,1-2,16-21,35H2,3-7H3,(H,36,42)(H,37,40)(H,38,41)/b24-13+
• InChIKey: GFBCOKMUKYUBDJ-ZMOGYAJESA-N
• XLogP: 3.54
• TPSA: 142.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide?

The IUPAC name of (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide (CID 144970507) is (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide.

What is the SMILES notation for (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide?

The canonical SMILES for (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide is C=C/C=C(\C=C)CC(NC(=O)C(CC(C)C)NC(=O)C(N)CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1.

What is the InChIKey of (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide?

The InChIKey is GFBCOKMUKYUBDJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C34H50N4O5/c1-8-13-24(9-2)20-29(33(42)36-27(18-22(3)4)30(39)34(7)21-43-34)38-32(41)28(19-23(5)6)37-31(40)26(35)17-16-25-14-11-10-12-15-25/h8-15,22-23,26-29H,1-2,16-21,35H2,3-7H3,(H,36,42)(H,37,40)(H,38,41)/b24-13+.

What are the key properties of (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide?

(4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide has a molecular weight of 594.80 g/mol, XLogP of 3.54, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-4-ethenyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hepta-4,6-dienamide is sourced from PubChem (CID 144970507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).