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

C31H37F3N4O4S — CID 24794397

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

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 24794397) has the molecular formula C31H37F3N4O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
• PubChem CID: 24794397
• Molecular Formula: C31H37F3N4O4S
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.25
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
• InChIKey: GPMRAYXRPZKTFK-URLMMPGGSA-N
• XLogP: 4.56
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	4.56
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)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 24794397) is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

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

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1.

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

The InChIKey is GPMRAYXRPZKTFK-URLMMPGGSA-N. The full InChI is InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1.

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

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 618.72 g/mol, XLogP of 4.56, 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)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 24794397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).