3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide

C34H43F3N4O4S — CID 44528539

About 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide

3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 44528539) has the molecular formula C34H43F3N4O4S and a molecular weight of 660.80 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
• PubChem CID: 44528539
• Molecular Formula: C34H43F3N4O4S
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.30
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
• SMILES: CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C34H43F3N4O4S/c1-23(2)39-28-18-25(19-29(21-28)41-15-8-9-16-46(41,44)45)32(43)40-30(17-24-11-6-5-7-12-24)31(42)22-38-33(3,4)26-13-10-14-27(20-26)34(35,36)37/h5-7,10-14,18-21,23,30-31,38-39,42H,8-9,15-17,22H2,1-4H3,(H,40,43)/t30-,31+/m0/s1
• InChIKey: FBYJXPYJJZCAHS-IOWSJCHKSA-N
• XLogP: 5.68
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (CID 44528539) is 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide.

What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1.

What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?

The InChIKey is FBYJXPYJJZCAHS-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H43F3N4O4S/c1-23(2)39-28-18-25(19-29(21-28)41-15-8-9-16-46(41,44)45)32(43)40-30(17-24-11-6-5-7-12-24)31(42)22-38-33(3,4)26-13-10-14-27(20-26)34(35,36)37/h5-7,10-14,18-21,23,30-31,38-39,42H,8-9,15-17,22H2,1-4H3,(H,40,43)/t30-,31+/m0/s1.

What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?

3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 660.80 g/mol, XLogP of 5.68, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 44528539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).