(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide

C25H25ClN4O6 — CID 126018693

About (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (PubChem CID 126018693) has the molecular formula C25H25ClN4O6 and a molecular weight of 512.95 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
• PubChem CID: 126018693
• Molecular Formula: C25H25ClN4O6
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.15
• IUPAC Name: (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C25H25ClN4O6/c1-16(2)13-22(28-24(31)15-35-20-9-5-18(26)6-10-20)25(32)29-27-14-21-11-12-23(36-21)17-3-7-19(8-4-17)30(33)34/h3-12,14,16,22H,13,15H2,1-2H3,(H,28,31)(H,29,32)/b27-14-/t22-/m0/s1
• InChIKey: HNUYQMWQERISBH-BAAUMNHKSA-N
• XLogP: 4.57
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	4.57
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 (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

The IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (CID 126018693) is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.

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

The canonical SMILES for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is CC(C)C[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

The InChIKey is HNUYQMWQERISBH-BAAUMNHKSA-N. The full InChI is InChI=1S/C25H25ClN4O6/c1-16(2)13-22(28-24(31)15-35-20-9-5-18(26)6-10-20)25(32)29-27-14-21-11-12-23(36-21)17-3-7-19(8-4-17)30(33)34/h3-12,14,16,22H,13,15H2,1-2H3,(H,28,31)(H,29,32)/b27-14-/t22-/m0/s1.

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

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide has a molecular weight of 512.95 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is sourced from PubChem (CID 126018693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).