N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide

C25H32Cl2N2O3 — CID 100580642

About N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide (PubChem CID 100580642) has the molecular formula C25H32Cl2N2O3 and a molecular weight of 479.45 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
• PubChem CID: 100580642
• Molecular Formula: C25H32Cl2N2O3
• Molecular Weight: 479.45 g/mol
• Exact Mass: 478.18
• IUPAC Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1
• InChI: InChI=1S/C25H32Cl2N2O3/c1-5-18(3)28-25(31)19(4)29(16-20-10-11-21(26)15-23(20)27)24(30)7-6-14-32-22-12-8-17(2)9-13-22/h8-13,15,18-19H,5-7,14,16H2,1-4H3,(H,28,31)/t18-,19-/m0/s1
• InChIKey: FJWHTSZWHSRBSX-OALUTQOASA-N
• XLogP: 5.79
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
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 N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide (CID 100580642) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(C)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide?

The InChIKey is FJWHTSZWHSRBSX-OALUTQOASA-N. The full InChI is InChI=1S/C25H32Cl2N2O3/c1-5-18(3)28-25(31)19(4)29(16-20-10-11-21(26)15-23(20)27)24(30)7-6-14-32-22-12-8-17(2)9-13-22/h8-13,15,18-19H,5-7,14,16H2,1-4H3,(H,28,31)/t18-,19-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide?

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide has a molecular weight of 479.45 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 100580642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).