3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide

C26H41N3O4 — CID 144970504

About 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide

3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide (PubChem CID 144970504) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide
• PubChem CID: 144970504
• Molecular Formula: C26H41N3O4
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.31
• IUPAC Name: 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide
• SMILES: CC(C)CC(CC(=O)NC(CC(C)C)C(=O)C1(C)CO1)NC(=O)[C@@H](N)CCc1ccccc1
• InChI: InChI=1S/C26H41N3O4/c1-17(2)13-20(28-25(32)21(27)12-11-19-9-7-6-8-10-19)15-23(30)29-22(14-18(3)4)24(31)26(5)16-33-26/h6-10,17-18,20-22H,11-16,27H2,1-5H3,(H,28,32)(H,29,30)/t20?,21-,22?,26?/m0/s1
• InChIKey: TZHKZKNBIHAHFU-XOSCFKQTSA-N
• XLogP: 2.76
• TPSA: 113.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide?

The IUPAC name of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide (CID 144970504) is 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide is CC(C)CC(CC(=O)NC(CC(C)C)C(=O)C1(C)CO1)NC(=O)[C@@H](N)CCc1ccccc1.

What is the InChIKey of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide?

The InChIKey is TZHKZKNBIHAHFU-XOSCFKQTSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-17(2)13-20(28-25(32)21(27)12-11-19-9-7-6-8-10-19)15-23(30)29-22(14-18(3)4)24(31)26(5)16-33-26/h6-10,17-18,20-22H,11-16,27H2,1-5H3,(H,28,32)(H,29,30)/t20?,21-,22?,26?/m0/s1.

What are the key properties of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide?

3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide has a molecular weight of 459.63 g/mol, XLogP of 2.76, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 144970504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).