N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide

C26H44N4O6 — CID 123837215

About N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide

N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide (PubChem CID 123837215) has the molecular formula C26H44N4O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide
• PubChem CID: 123837215
• Molecular Formula: C26H44N4O6
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.33
• IUPAC Name: N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide
• SMILES: C=C(C)C(NC(=O)CCCCC)C(=O)NC(CN(C)C(C)=O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C26H44N4O6/c1-9-10-11-12-21(32)29-22(17(4)5)25(35)28-20(14-30(8)18(6)31)24(34)27-19(13-16(2)3)23(33)26(7)15-36-26/h16,19-20,22H,4,9-15H2,1-3,5-8H3,(H,27,34)(H,28,35)(H,29,32)
• InChIKey: NYBGKUXMJFCUJJ-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 137.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide?

The IUPAC name of N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide (CID 123837215) is N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide.

What is the SMILES notation for N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide?

The canonical SMILES for N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide is C=C(C)C(NC(=O)CCCCC)C(=O)NC(CN(C)C(C)=O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1.

What is the InChIKey of N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide?

The InChIKey is NYBGKUXMJFCUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O6/c1-9-10-11-12-21(32)29-22(17(4)5)25(35)28-20(14-30(8)18(6)31)24(34)27-19(13-16(2)3)23(33)26(7)15-36-26/h16,19-20,22H,4,9-15H2,1-3,5-8H3,(H,27,34)(H,28,35)(H,29,32).

What are the key properties of N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide?

N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide has a molecular weight of 508.66 g/mol, XLogP of 1.48, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide is sourced from PubChem (CID 123837215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).