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

C23H36N2O4S2 — CID 159475204

IUPACN-[(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
SMILESC.O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1.S.S
InChIInChI=1S/C22H28N2O4.CH4.2H2S/c25-18-14-28-19-11-12-24(20(18)19)22(27)17(13-15-7-3-1-4-8-15)23-21(26)16-9-5-2-6-10-16;;;/h2,5-6,9-10,15,17,19-20H,1,3-4,7-8,11-14H2,(H,23,26);1H4;2*1H2/t17-,19+,20+;;;/m0.../s1
InChIKeyLWHGZVIQPSOLAH-YLCODFMGSA-N
MW468.69 g/mol
LogP3.19
Rot. Bonds5

About 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

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 (PubChem CID 159475204) has the molecular formula C23H36N2O4S2 and a molecular weight of 468.69 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-cyclohexyl-1-oxopropan-2-yl]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-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane
PubChem CID159475204
Molecular FormulaC23H36N2O4S2
Molecular Weight468.69 g/mol
Exact Mass468.21
IUPAC NameN-[(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
SMILESC.O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1.S.S
InChIInChI=1S/C22H28N2O4.CH4.2H2S/c25-18-14-28-19-11-12-24(20(18)19)22(27)17(13-15-7-3-1-4-8-15)23-21(26)16-9-5-2-6-10-16;;;/h2,5-6,9-10,15,17,19-20H,1,3-4,7-8,11-14H2,(H,23,26);1H4;2*1H2/t17-,19+,20+;;;/m0.../s1
InChIKeyLWHGZVIQPSOLAH-YLCODFMGSA-N
XLogP3.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-cyclohexyl-1-oxopropan-2-yl]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-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane (CID 159475204) is 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.
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-cyclohexyl-1-oxopropan-2-yl]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-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane is C.O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1.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-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane?
The InChIKey is LWHGZVIQPSOLAH-YLCODFMGSA-N. The full InChI is InChI=1S/C22H28N2O4.CH4.2H2S/c25-18-14-28-19-11-12-24(20(18)19)22(27)17(13-15-7-3-1-4-8-15)23-21(26)16-9-5-2-6-10-16;;;/h2,5-6,9-10,15,17,19-20H,1,3-4,7-8,11-14H2,(H,23,26);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-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane?
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 has a molecular weight of 468.69 g/mol, XLogP of 3.19, 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]-3-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane is sourced from PubChem (CID 159475204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).