N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane

C24H29F3N2O6S2 — CID 158262492

IUPACN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane
SMILESC.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccc(OC(F)(F)F)cc1.S.S
InChIInChI=1S/C23H21F3N2O6.CH4.2H2S/c24-23(25,26)34-16-7-3-14(4-8-16)21(31)27-17(11-13-1-5-15(29)6-2-13)22(32)28-10-9-19-20(28)18(30)12-33-19;;;/h1-8,17,19-20,29H,9-12H2,(H,27,31);1H4;2*1H2/t17-,19+,20+;;;/m0.../s1
InChIKeyGIAQOXJJJHWSOT-YLCODFMGSA-N
MW562.63 g/mol
LogP3.06
Rot. Bonds6

About N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane (PubChem CID 158262492) has the molecular formula C24H29F3N2O6S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane
PubChem CID158262492
Molecular FormulaC24H29F3N2O6S2
Molecular Weight562.63 g/mol
Exact Mass562.14
IUPAC NameN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane
SMILESC.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccc(OC(F)(F)F)cc1.S.S
InChIInChI=1S/C23H21F3N2O6.CH4.2H2S/c24-23(25,26)34-16-7-3-14(4-8-16)21(31)27-17(11-13-1-5-15(29)6-2-13)22(32)28-10-9-19-20(28)18(30)12-33-19;;;/h1-8,17,19-20,29H,9-12H2,(H,27,31);1H4;2*1H2/t17-,19+,20+;;;/m0.../s1
InChIKeyGIAQOXJJJHWSOT-YLCODFMGSA-N
XLogP3.06
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane?
The IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane (CID 158262492) is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane.
What is the SMILES notation for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane?
The canonical SMILES for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane is C.O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccc(OC(F)(F)F)cc1.S.S.
What is the InChIKey of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane?
The InChIKey is GIAQOXJJJHWSOT-YLCODFMGSA-N. The full InChI is InChI=1S/C23H21F3N2O6.CH4.2H2S/c24-23(25,26)34-16-7-3-14(4-8-16)21(31)27-17(11-13-1-5-15(29)6-2-13)22(32)28-10-9-19-20(28)18(30)12-33-19;;;/h1-8,17,19-20,29H,9-12H2,(H,27,31);1H4;2*1H2/t17-,19+,20+;;;/m0.../s1.
What are the key properties of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane?
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane has a molecular weight of 562.63 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane is sourced from PubChem (CID 158262492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).