(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid

C33H46F3N5O8S — CID 162662483

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 162662483) has the molecular formula C33H46F3N5O8S and a molecular weight of 729.82 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162662483
• Molecular Formula: C33H46F3N5O8S
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.30
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H45N5O6S.C2HF3O2/c1-6-36(7-2)43(39,40)24-15-13-21(3)25(20-24)33-30(38)26(17-22-11-9-8-10-12-22)34-31(32)35-29(37)19-23-14-16-27(41-4)28(18-23)42-5;3-2(4,5)1(6)7/h13-16,18,20,22,26H,6-12,17,19H2,1-5H3,(H,33,38)(H3,32,34,35,37);(H,6,7)/t26-;/m1./s1
• InChIKey: JWRYAIAODAJRAK-UFTMZEDQSA-N
• XLogP: 4.63
• TPSA: 189.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	4.63
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-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid (CID 162662483) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid is CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is JWRYAIAODAJRAK-UFTMZEDQSA-N. The full InChI is InChI=1S/C31H45N5O6S.C2HF3O2/c1-6-36(7-2)43(39,40)24-15-13-21(3)25(20-24)33-30(38)26(17-22-11-9-8-10-12-22)34-31(32)35-29(37)19-23-14-16-27(41-4)28(18-23)42-5;3-2(4,5)1(6)7/h13-16,18,20,22,26H,6-12,17,19H2,1-5H3,(H,33,38)(H3,32,34,35,37);(H,6,7)/t26-;/m1./s1.

What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid?

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 729.82 g/mol, XLogP of 4.63, 13 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-cyclohexyl-N-[5-(diethylsulfamoyl)-2-methylphenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162662483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).