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]-2-phenylacetamide;sulfane

C23H28N2O5S2 — CID 158366265

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]-2-phenylacetamide;sulfane
SMILESO=C(Cc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21.S.S
InChIInChI=1S/C23H24N2O5.2H2S/c26-17-8-6-16(7-9-17)12-18(24-21(28)13-15-4-2-1-3-5-15)23(29)25-11-10-20-22(25)19(27)14-30-20;;/h1-9,18,20,22,26H,10-14H2,(H,24,28);2*1H2/t18-,20+,22+;;/m0../s1
InChIKeyGUBJFWSIBTVLKY-VFMOBHMVSA-N
MW476.62 g/mol
LogP1.46
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]-2-phenylacetamide;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]-2-phenylacetamide;sulfane (PubChem CID 158366265) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 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]-2-phenylacetamide;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]-2-phenylacetamide;sulfane
PubChem CID158366265
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
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]-2-phenylacetamide;sulfane
SMILESO=C(Cc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21.S.S
InChIInChI=1S/C23H24N2O5.2H2S/c26-17-8-6-16(7-9-17)12-18(24-21(28)13-15-4-2-1-3-5-15)23(29)25-11-10-20-22(25)19(27)14-30-20;;/h1-9,18,20,22,26H,10-14H2,(H,24,28);2*1H2/t18-,20+,22+;;/m0../s1
InChIKeyGUBJFWSIBTVLKY-VFMOBHMVSA-N
XLogP1.46
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-2-phenylacetamide
CID 69327933
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 59791716
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 142154220
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]thiophene-3-carboxamide;methane;sulfane
CID 161378843
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-phenylbenzamide
CID 72563054
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
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-2-methyl-5-phenylfuran-3-carboxamide
CID 91331719
4-(dimethylamino)-N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-phenylpropan-2-yl]benzamide
CID 69048928
4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69310345
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1,3-benzothiazole-5-carboxamide
CID 90708780
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
CID 90950595
N-[3-(4-fluorophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-6-phenylpyridine-3-carboxamide
CID 69051158

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]-2-phenylacetamide;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]-2-phenylacetamide;sulfane (CID 158366265) 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]-2-phenylacetamide;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]-2-phenylacetamide;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]-2-phenylacetamide;sulfane is O=C(Cc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21.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]-2-phenylacetamide;sulfane?
The InChIKey is GUBJFWSIBTVLKY-VFMOBHMVSA-N. The full InChI is InChI=1S/C23H24N2O5.2H2S/c26-17-8-6-16(7-9-17)12-18(24-21(28)13-15-4-2-1-3-5-15)23(29)25-11-10-20-22(25)19(27)14-30-20;;/h1-9,18,20,22,26H,10-14H2,(H,24,28);2*1H2/t18-,20+,22+;;/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]-2-phenylacetamide;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]-2-phenylacetamide;sulfane has a molecular weight of 476.62 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-phenylacetamide;sulfane is sourced from PubChem (CID 158366265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).