N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide

C18H33F9N4O6S3 — CID 23251554

About N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide

N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 23251554) has the molecular formula C18H33F9N4O6S3 and a molecular weight of 668.67 g/mol. Its IUPAC name is N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 23251554
• Molecular Formula: C18H33F9N4O6S3
• Molecular Weight: 668.67 g/mol
• Exact Mass: 668.14
• IUPAC Name: N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CC(C)[C@@H](CN(C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C18H33F9N4O6S3/c1-10(2)13(28-38(32,33)16(19,20)21)7-31(8-14(11(3)4)29-39(34,35)17(22,23)24)9-15(12(5)6)30-40(36,37)18(25,26)27/h10-15,28-30H,7-9H2,1-6H3/t13-,14-,15-/m1/s1
• InChIKey: VHZGBYMMSNABPG-RBSFLKMASA-N
• XLogP: 2.68
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.67
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide (CID 23251554) is N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide is CC(C)[C@@H](CN(C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is VHZGBYMMSNABPG-RBSFLKMASA-N. The full InChI is InChI=1S/C18H33F9N4O6S3/c1-10(2)13(28-38(32,33)16(19,20)21)7-31(8-14(11(3)4)29-39(34,35)17(22,23)24)9-15(12(5)6)30-40(36,37)18(25,26)27/h10-15,28-30H,7-9H2,1-6H3/t13-,14-,15-/m1/s1.

What are the key properties of N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?

N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 668.67 g/mol, XLogP of 2.68, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[bis[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 23251554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).