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

C29H37N7O4 — CID 90285381

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (PubChem CID 90285381) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
• PubChem CID: 90285381
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2cccc(-n3cncn3)c2)cc1OC
• InChI: InChI=1S/C29H37N7O4/c1-39-25-12-11-21(15-26(25)40-2)16-27(37)35-29(30)34-24(14-20-7-4-3-5-8-20)28(38)32-17-22-9-6-10-23(13-22)36-19-31-18-33-36/h6,9-13,15,18-20,24H,3-5,7-8,14,16-17H2,1-2H3,(H,32,38)(H3,30,34,35,37)/t24-/m1/s1
• InChIKey: KQEFCUAFJGTRSV-XMMPIXPASA-N
• XLogP: 2.91
• TPSA: 145.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.91
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-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (CID 90285381) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.

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

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCc2cccc(-n3cncn3)c2)cc1OC.

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

The InChIKey is KQEFCUAFJGTRSV-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37N7O4/c1-39-25-12-11-21(15-26(25)40-2)16-27(37)35-29(30)34-24(14-20-7-4-3-5-8-20)28(38)32-17-22-9-6-10-23(13-22)36-19-31-18-33-36/h6,9-13,15,18-20,24H,3-5,7-8,14,16-17H2,1-2H3,(H,32,38)(H3,30,34,35,37)/t24-/m1/s1.

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 547.66 g/mol, XLogP of 2.91, 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-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 90285381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).