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

C26H33N7O4 — CID 158146710

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide (PubChem CID 158146710) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide
• PubChem CID: 158146710
• Molecular Formula: C26H33N7O4
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2cccc(C3=NN=NC3)c2)cc1OC
• InChI: InChI=1S/C26H33N7O4/c1-16(2)10-20(25(35)28-14-18-6-5-7-19(11-18)21-15-29-33-32-21)30-26(27)31-24(34)13-17-8-9-22(36-3)23(12-17)37-4/h5-9,11-12,16,20H,10,13-15H2,1-4H3,(H,28,35)(H3,27,30,31,34)/t20-/m1/s1
• InChIKey: FUPKGERKBWSOSA-HXUWFJFHSA-N
• XLogP: 2.58
• TPSA: 152.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	2.58
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]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide (CID 158146710) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide.

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

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NCc2cccc(C3=NN=NC3)c2)cc1OC.

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

The InChIKey is FUPKGERKBWSOSA-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-16(2)10-20(25(35)28-14-18-6-5-7-19(11-18)21-15-29-33-32-21)30-26(27)31-24(34)13-17-8-9-22(36-3)23(12-17)37-4/h5-9,11-12,16,20H,10,13-15H2,1-4H3,(H,28,35)(H3,27,30,31,34)/t20-/m1/s1.

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide has a molecular weight of 507.60 g/mol, XLogP of 2.58, 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]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide is sourced from PubChem (CID 158146710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).