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

C27H28Cl2N4O6 — CID 126023318

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

(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (PubChem CID 126023318) has the molecular formula C27H28Cl2N4O6 and a molecular weight of 575.45 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
• PubChem CID: 126023318
• Molecular Formula: C27H28Cl2N4O6
• Molecular Weight: 575.45 g/mol
• Exact Mass: 574.14
• IUPAC Name: (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
• SMILES: Cc1ccc(-c2ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H28Cl2N4O6/c1-15(2)11-22(31-26(34)17(4)38-25-9-7-19(28)13-21(25)29)27(35)32-30-14-20-8-10-24(39-20)18-6-5-16(3)23(12-18)33(36)37/h5-10,12-15,17,22H,11H2,1-4H3,(H,31,34)(H,32,35)/b30-14-/t17-,22+/m0/s1
• InChIKey: RNHHOBHUHQPBEQ-PCYNXEEMSA-N
• XLogP: 5.92
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.45
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

The IUPAC name of (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (CID 126023318) is (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.

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

The canonical SMILES for (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is Cc1ccc(-c2ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1[N+](=O)[O-].

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

The InChIKey is RNHHOBHUHQPBEQ-PCYNXEEMSA-N. The full InChI is InChI=1S/C27H28Cl2N4O6/c1-15(2)11-22(31-26(34)17(4)38-25-9-7-19(28)13-21(25)29)27(35)32-30-14-20-8-10-24(39-20)18-6-5-16(3)23(12-18)33(36)37/h5-10,12-15,17,22H,11H2,1-4H3,(H,31,34)(H,32,35)/b30-14-/t17-,22+/m0/s1.

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

(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide has a molecular weight of 575.45 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is sourced from PubChem (CID 126023318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).