(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide

C26H25Cl4N3O4 — CID 126020090

About (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide

(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide (PubChem CID 126020090) has the molecular formula C26H25Cl4N3O4 and a molecular weight of 585.32 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
• PubChem CID: 126020090
• Molecular Formula: C26H25Cl4N3O4
• Molecular Weight: 585.32 g/mol
• Exact Mass: 583.06
• IUPAC Name: (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C26H25Cl4N3O4/c1-14(2)11-21(32-25(34)15(3)36-23-9-7-16(27)12-20(23)29)26(35)33-31-13-17-8-10-22(37-17)18-5-4-6-19(28)24(18)30/h4-10,12-15,21H,11H2,1-3H3,(H,32,34)(H,33,35)/b31-13-/t15-,21-/m1/s1
• InChIKey: KOGQEZPBILHPOG-LCLRSTJXSA-N
• XLogP: 7.01
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.32
LogP ≤ 5	7.01
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 (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide (CID 126020090) is (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1.

What is the InChIKey of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide?

The InChIKey is KOGQEZPBILHPOG-LCLRSTJXSA-N. The full InChI is InChI=1S/C26H25Cl4N3O4/c1-14(2)11-21(32-25(34)15(3)36-23-9-7-16(27)12-20(23)29)26(35)33-31-13-17-8-10-22(37-17)18-5-4-6-19(28)24(18)30/h4-10,12-15,21H,11H2,1-3H3,(H,32,34)(H,33,35)/b31-13-/t15-,21-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide?

(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide has a molecular weight of 585.32 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide is sourced from PubChem (CID 126020090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).