(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide

C25H24Cl3N3O4 — CID 126026692

About (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide (PubChem CID 126026692) has the molecular formula C25H24Cl3N3O4 and a molecular weight of 536.84 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
• PubChem CID: 126026692
• Molecular Formula: C25H24Cl3N3O4
• Molecular Weight: 536.84 g/mol
• Exact Mass: 535.08
• IUPAC Name: (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C25H24Cl3N3O4/c1-15(2)11-22(30-24(32)14-34-18-6-3-16(26)4-7-18)25(33)31-29-13-19-8-10-23(35-19)20-9-5-17(27)12-21(20)28/h3-10,12-13,15,22H,11,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13-/t22-/m0/s1
• InChIKey: ZIBOJQLOZSRHFP-DHCNTSDESA-N
• XLogP: 5.97
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.84
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide (CID 126026692) is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide?

The InChIKey is ZIBOJQLOZSRHFP-DHCNTSDESA-N. The full InChI is InChI=1S/C25H24Cl3N3O4/c1-15(2)11-22(30-24(32)14-34-18-6-3-16(26)4-7-18)25(33)31-29-13-19-8-10-23(35-19)20-9-5-17(27)12-21(20)28/h3-10,12-13,15,22H,11,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13-/t22-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide?

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide has a molecular weight of 536.84 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide is sourced from PubChem (CID 126026692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).