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

C32H38F4N4O5S — CID 69357230

IUPAC3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C32H38F4N4O5S/c1-21(2)38-24-17-26(30(33)28(18-24)40-13-6-7-14-46(40,43)44)31(42)39-27(16-22-9-4-3-5-10-22)29(41)20-37-19-23-11-8-12-25(15-23)45-32(34,35)36/h3-5,8-12,15,17-18,21,27,29,37-38,41H,6-7,13-14,16,19-20H2,1-2H3,(H,39,42)/t27-,29+/m0/s1
InChIKeyLHQROCVQTCQBNJ-LMSSTIIKSA-N
MW666.74 g/mol
LogP4.97
Rot. Bonds13

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

3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 69357230) has the molecular formula C32H38F4N4O5S and a molecular weight of 666.74 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
PubChem CID69357230
Molecular FormulaC32H38F4N4O5S
Molecular Weight666.74 g/mol
Exact Mass666.25
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C32H38F4N4O5S/c1-21(2)38-24-17-26(30(33)28(18-24)40-13-6-7-14-46(40,43)44)31(42)39-27(16-22-9-4-3-5-10-22)29(41)20-37-19-23-11-8-12-25(15-23)45-32(34,35)36/h3-5,8-12,15,17-18,21,27,29,37-38,41H,6-7,13-14,16,19-20H2,1-2H3,(H,39,42)/t27-,29+/m0/s1
InChIKeyLHQROCVQTCQBNJ-LMSSTIIKSA-N
XLogP4.97
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.74
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-(propan-2-ylamino)benzamide
CID 69359806
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69448579
3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methylamino]-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 11520054
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-(propan-2-ylamino)benzamide
CID 69359813
3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69377702
3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride
CID 69358188
3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69357410
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69423727
3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 11606640
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
CID 69357972
3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69484858
5-(1,1-dioxothiazinan-2-yl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 129054433

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (CID 69357230) is 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
The InChIKey is LHQROCVQTCQBNJ-LMSSTIIKSA-N. The full InChI is InChI=1S/C32H38F4N4O5S/c1-21(2)38-24-17-26(30(33)28(18-24)40-13-6-7-14-46(40,43)44)31(42)39-27(16-22-9-4-3-5-10-22)29(41)20-37-19-23-11-8-12-25(15-23)45-32(34,35)36/h3-5,8-12,15,17-18,21,27,29,37-38,41H,6-7,13-14,16,19-20H2,1-2H3,(H,39,42)/t27-,29+/m0/s1.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?
3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 666.74 g/mol, XLogP of 4.97, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 69357230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).