(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide

C₂₆H₃₅N₃O₃ — CID 156595848

About (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide

(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide (PubChem CID 156595848) has the molecular formula C₂₆H₃₅N₃O₃ and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide
• PubChem CID: 156595848
• Molecular Formula: C₂₆H₃₅N₃O₃
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H35N3O3/c1-20(2)17-24(28-21(3)30)26(32)27-16-10-15-25(31)29(18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23/h4-9,11-14,20,24H,10,15-19H2,1-3H3,(H,27,32)(H,28,30)/t24-/m0/s1
• InChIKey: MNNDZIPYAJYNPV-DEOSSOPVSA-N
• XLogP: 3.66
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide?

The IUPAC name of (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide (CID 156595848) is (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide?

The InChIKey is MNNDZIPYAJYNPV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-20(2)17-24(28-21(3)30)26(32)27-16-10-15-25(31)29(18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23/h4-9,11-14,20,24H,10,15-19H2,1-3H3,(H,27,32)(H,28,30)/t24-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide?

(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide has a molecular weight of 437.58 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide is sourced from PubChem (CID 156595848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156595848 — identifiers, structure, computed properties (public domain)

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