(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide

C31H34N6O4 — CID 90285809

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide (PubChem CID 90285809) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide
• PubChem CID: 90285809
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccn(C)n3)c2)cc1OC
• InChI: InChI=1S/C31H34N6O4/c1-37-15-14-25(36-37)24-11-7-10-23(16-24)20-33-30(39)26(17-21-8-5-4-6-9-21)34-31(32)35-29(38)19-22-12-13-27(40-2)28(18-22)41-3/h4-16,18,26H,17,19-20H2,1-3H3,(H,33,39)(H3,32,34,35,38)/t26-/m1/s1
• InChIKey: OEFDGSFEUMNFMH-AREMUKBSSA-N
• XLogP: 3.01
• TPSA: 132.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide (CID 90285809) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccn(C)n3)c2)cc1OC.

What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide?

The InChIKey is OEFDGSFEUMNFMH-AREMUKBSSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-37-15-14-25(36-37)24-11-7-10-23(16-24)20-33-30(39)26(17-21-8-5-4-6-9-21)34-31(32)35-29(38)19-22-12-13-27(40-2)28(18-22)41-3/h4-16,18,26H,17,19-20H2,1-3H3,(H,33,39)(H3,32,34,35,38)/t26-/m1/s1.

What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide?

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide has a molecular weight of 554.65 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 90285809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).