(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide

C27H30N4O6 — CID 126018996

About (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide

(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (PubChem CID 126018996) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
• PubChem CID: 126018996
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](CC(C)C)C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C27H30N4O6/c1-17(2)14-23(29-25(32)16-36-26-18(3)6-5-7-19(26)4)27(33)30-28-15-22-12-13-24(37-22)20-8-10-21(11-9-20)31(34)35/h5-13,15,17,23H,14,16H2,1-4H3,(H,29,32)(H,30,33)/b28-15-/t23-/m0/s1
• InChIKey: HYASOGFCMPCOND-FJLJVCJUSA-N
• XLogP: 4.53
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.53
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-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

The IUPAC name of (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide (CID 126018996) is (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide.

What is the SMILES notation for (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

The canonical SMILES for (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is Cc1cccc(C)c1OCC(=O)N[C@@H](CC(C)C)C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

The InChIKey is HYASOGFCMPCOND-FJLJVCJUSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-17(2)14-23(29-25(32)16-36-26-18(3)6-5-7-19(26)4)27(33)30-28-15-22-12-13-24(37-22)20-8-10-21(11-9-20)31(34)35/h5-13,15,17,23H,14,16H2,1-4H3,(H,29,32)(H,30,33)/b28-15-/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide?

(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide has a molecular weight of 506.56 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide is sourced from PubChem (CID 126018996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).