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

C32H39F3N4O4S — CID 25190488

IUPAC3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C32H39F3N4O4S/c1-22(2)37-27-17-25(18-28(19-27)39-13-6-7-14-44(39,42)43)31(41)38-29(16-23-9-4-3-5-10-23)30(40)21-36-20-24-11-8-12-26(15-24)32(33,34)35/h3-5,8-12,15,17-19,22,29-30,36-37,40H,6-7,13-14,16,20-21H2,1-2H3,(H,38,41)/t29-,30+/m0/s1
InChIKeyBQOZRTKLLZQOLL-XZWHSSHBSA-N
MW632.75 g/mol
LogP4.95
Rot. Bonds12

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

3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 25190488) has the molecular formula C32H39F3N4O4S and a molecular weight of 632.75 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
PubChem CID25190488
Molecular FormulaC32H39F3N4O4S
Molecular Weight632.75 g/mol
Exact Mass632.26
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C32H39F3N4O4S/c1-22(2)37-27-17-25(18-28(19-27)39-13-6-7-14-44(39,42)43)31(41)38-29(16-23-9-4-3-5-10-23)30(40)21-36-20-24-11-8-12-26(15-24)32(33,34)35/h3-5,8-12,15,17-19,22,29-30,36-37,40H,6-7,13-14,16,20-21H2,1-2H3,(H,38,41)/t29-,30+/m0/s1
InChIKeyBQOZRTKLLZQOLL-XZWHSSHBSA-N
XLogP4.95
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.75
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]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-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (CID 25190488) is 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]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-[[3-(trifluoromethyl)phenyl]methylamino]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-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is CC(C)Nc1cc(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)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
The InChIKey is BQOZRTKLLZQOLL-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H39F3N4O4S/c1-22(2)37-27-17-25(18-28(19-27)39-13-6-7-14-44(39,42)43)31(41)38-29(16-23-9-4-3-5-10-23)30(40)21-36-20-24-11-8-12-26(15-24)32(33,34)35/h3-5,8-12,15,17-19,22,29-30,36-37,40H,6-7,13-14,16,20-21H2,1-2H3,(H,38,41)/t29-,30+/m0/s1.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 632.75 g/mol, XLogP of 4.95, 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-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 25190488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).