(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide

C29H36FN7O4 — CID 161421146

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide (PubChem CID 161421146) has the molecular formula C29H36FN7O4 and a molecular weight of 565.65 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide
• PubChem CID: 161421146
• Molecular Formula: C29H36FN7O4
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.28
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2ccc(F)c(C3=NCN=N3)c2)cc1OC
• InChI: InChI=1S/C29H36FN7O4/c1-40-24-11-9-19(14-25(24)41-2)15-26(38)36-29(31)35-23(13-18-6-4-3-5-7-18)28(39)32-16-20-8-10-22(30)21(12-20)27-33-17-34-37-27/h8-12,14,18,23H,3-7,13,15-17H2,1-2H3,(H,32,39)(H3,31,35,36,38)/t23-/m1/s1
• InChIKey: VWTDVSTZGNVYNG-HSZRJFAPSA-N
• XLogP: 3.64
• TPSA: 152.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide (CID 161421146) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2ccc(F)c(C3=NCN=N3)c2)cc1OC.

What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide?

The InChIKey is VWTDVSTZGNVYNG-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H36FN7O4/c1-40-24-11-9-19(14-25(24)41-2)15-26(38)36-29(31)35-23(13-18-6-4-3-5-7-18)28(39)32-16-20-8-10-22(30)21(12-20)27-33-17-34-37-27/h8-12,14,18,23H,3-7,13,15-17H2,1-2H3,(H,32,39)(H3,31,35,36,38)/t23-/m1/s1.

What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide?

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide has a molecular weight of 565.65 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 161421146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).