(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide

C23H31N5O7S — CID 162648439

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide (PubChem CID 162648439) has the molecular formula C23H31N5O7S and a molecular weight of 521.60 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide
• PubChem CID: 162648439
• Molecular Formula: C23H31N5O7S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.19
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide
• SMILES: CCOC[C@@H](/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cc(S(N)(=O)=O)ccc1C
• InChI: InChI=1S/C23H31N5O7S/c1-5-35-13-18(22(30)26-17-12-16(36(25,31)32)8-6-14(17)2)27-23(24)28-21(29)11-15-7-9-19(33-3)20(10-15)34-4/h6-10,12,18H,5,11,13H2,1-4H3,(H,26,30)(H2,25,31,32)(H3,24,27,28,29)/t18-/m1/s1
• InChIKey: SVYKWSMAQYLXOQ-GOSISDBHSA-N
• XLogP: 0.68
• TPSA: 184.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
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-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide (CID 162648439) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide is CCOC[C@@H](/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cc(S(N)(=O)=O)ccc1C.

What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide?

The InChIKey is SVYKWSMAQYLXOQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31N5O7S/c1-5-35-13-18(22(30)26-17-12-16(36(25,31)32)8-6-14(17)2)27-23(24)28-21(29)11-15-7-9-19(33-3)20(10-15)34-4/h6-10,12,18H,5,11,13H2,1-4H3,(H,26,30)(H2,25,31,32)(H3,24,27,28,29)/t18-/m1/s1.

What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide?

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide has a molecular weight of 521.60 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 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-ethoxy-N-(2-methyl-5-sulfamoylphenyl)propanamide is sourced from PubChem (CID 162648439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).