(2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide

C26H26Cl3N3O4 — CID 126019958

About (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide

(2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide (PubChem CID 126019958) has the molecular formula C26H26Cl3N3O4 and a molecular weight of 550.87 g/mol. Its IUPAC name is (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide
• PubChem CID: 126019958
• Molecular Formula: C26H26Cl3N3O4
• Molecular Weight: 550.87 g/mol
• Exact Mass: 549.10
• IUPAC Name: (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C26H26Cl3N3O4/c1-15(2)12-22(31-25(33)16(3)35-24-10-8-19(28)13-21(24)29)26(34)32-30-14-20-9-11-23(36-20)17-4-6-18(27)7-5-17/h4-11,13-16,22H,12H2,1-3H3,(H,31,33)(H,32,34)/b30-14-/t16-,22+/m1/s1
• InChIKey: JZBKWINPHZWWCA-KDYFYEOQSA-N
• XLogP: 6.36
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.87
LogP ≤ 5	6.36
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)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide (CID 126019958) is (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide?

The InChIKey is JZBKWINPHZWWCA-KDYFYEOQSA-N. The full InChI is InChI=1S/C26H26Cl3N3O4/c1-15(2)12-22(31-25(33)16(3)35-24-10-8-19(28)13-21(24)29)26(34)32-30-14-20-9-11-23(36-20)17-4-6-18(27)7-5-17/h4-11,13-16,22H,12H2,1-3H3,(H,31,33)(H,32,34)/b30-14-/t16-,22+/m1/s1.

What are the key properties of (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide?

(2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide has a molecular weight of 550.87 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 126019958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).