(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide

C28H30Cl2N4O6 — CID 126169513

About (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide

(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (PubChem CID 126169513) has the molecular formula C28H30Cl2N4O6 and a molecular weight of 589.48 g/mol. Its IUPAC name is (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
• PubChem CID: 126169513
• Molecular Formula: C28H30Cl2N4O6
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.15
• IUPAC Name: (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
• SMILES: Cc1c(-c2ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)CCCOc3ccc(Cl)cc3Cl)o2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H30Cl2N4O6/c1-17(2)14-23(32-27(35)8-5-13-39-26-11-9-19(29)15-22(26)30)28(36)33-31-16-20-10-12-25(40-20)21-6-4-7-24(18(21)3)34(37)38/h4,6-7,9-12,15-17,23H,5,8,13-14H2,1-3H3,(H,32,35)(H,33,36)/b31-16-/t23-/m0/s1
• InChIKey: NWYNWPWIERFXAT-VFAPTGNGSA-N
• XLogP: 6.31
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

The IUPAC name of (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (CID 126169513) is (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.

What is the SMILES notation for (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

The canonical SMILES for (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is Cc1c(-c2ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)CCCOc3ccc(Cl)cc3Cl)o2)cccc1[N+](=O)[O-].

What is the InChIKey of (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

The InChIKey is NWYNWPWIERFXAT-VFAPTGNGSA-N. The full InChI is InChI=1S/C28H30Cl2N4O6/c1-17(2)14-23(32-27(35)8-5-13-39-26-11-9-19(29)15-22(26)30)28(36)33-31-16-20-10-12-25(40-20)21-6-4-7-24(18(21)3)34(37)38/h4,6-7,9-12,15-17,23H,5,8,13-14H2,1-3H3,(H,32,35)(H,33,36)/b31-16-/t23-/m0/s1.

What are the key properties of (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide has a molecular weight of 589.48 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is sourced from PubChem (CID 126169513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).