N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane

C20H31BrN2O4S2 — CID 159738345

IUPACN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane
SMILESC.CC(C)C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21.S.S
InChIInChI=1S/C19H23BrN2O4.CH4.2H2S/c1-11(2)9-14(21-18(24)12-3-5-13(20)6-4-12)19(25)22-8-7-16-17(22)15(23)10-26-16;;;/h3-6,11,14,16-17H,7-10H2,1-2H3,(H,21,24);1H4;2*1H2/t14-,16+,17+;;;/m0.../s1
InChIKeyNCCWFNPISPFQLV-SODJFYQGSA-N
MW507.52 g/mol
LogP3.02
Rot. Bonds5

About N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane (PubChem CID 159738345) has the molecular formula C20H31BrN2O4S2 and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane
PubChem CID159738345
Molecular FormulaC20H31BrN2O4S2
Molecular Weight507.52 g/mol
Exact Mass506.09
IUPAC NameN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane
SMILESC.CC(C)C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21.S.S
InChIInChI=1S/C19H23BrN2O4.CH4.2H2S/c1-11(2)9-14(21-18(24)12-3-5-13(20)6-4-12)19(25)22-8-7-16-17(22)15(23)10-26-16;;;/h3-6,11,14,16-17H,7-10H2,1-2H3,(H,21,24);1H4;2*1H2/t14-,16+,17+;;;/m0.../s1
InChIKeyNCCWFNPISPFQLV-SODJFYQGSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane with MolForge

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Related Compounds

N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
CID 142154198
4-methoxy-N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]benzamide
CID 69373523
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]thiophene-3-carboxamide
CID 163431387
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 24759822
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68682366
N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-4-(thiadiazol-4-yl)benzamide
CID 69051055
N-[4-methyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)pentan-2-yl]-4-(trifluoromethyl)benzamide
CID 69052038
N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-6-phenylpyridine-3-carboxamide
CID 69050177
4-(difluoromethoxy)-N-[4-methyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)pentan-2-yl]benzamide
CID 69052022
N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
CID 69049366
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-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane
CID 159475204

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]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane?
The IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane (CID 159738345) is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;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]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane?
The canonical SMILES for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane is C.CC(C)C[C@H](NC(=O)c1ccc(Br)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]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane?
The InChIKey is NCCWFNPISPFQLV-SODJFYQGSA-N. The full InChI is InChI=1S/C19H23BrN2O4.CH4.2H2S/c1-11(2)9-14(21-18(24)12-3-5-13(20)6-4-12)19(25)22-8-7-16-17(22)15(23)10-26-16;;;/h3-6,11,14,16-17H,7-10H2,1-2H3,(H,21,24);1H4;2*1H2/t14-,16+,17+;;;/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]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane?
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane has a molecular weight of 507.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane is sourced from PubChem (CID 159738345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).