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

C28H45N3O4S2 — CID 158848205

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

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane (PubChem CID 158848205) has the molecular formula C28H45N3O4S2 and a molecular weight of 551.82 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane
• PubChem CID: 158848205
• Molecular Formula: C28H45N3O4S2
• Molecular Weight: 551.82 g/mol
• Exact Mass: 551.29
• IUPAC Name: N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane
• SMILES: CCCN1CCC(c2ccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N3CC[C@H]4OCC(=O)[C@H]43)cc2)CC1.S.S
• InChI: InChI=1S/C28H41N3O4.2H2S/c1-5-13-30-14-10-20(11-15-30)19-6-8-21(9-7-19)26(33)29-22(17-28(2,3)4)27(34)31-16-12-24-25(31)23(32)18-35-24;;/h6-9,20,22,24-25H,5,10-18H2,1-4H3,(H,29,33);2*1H2/t22-,24+,25+;;/m0../s1
• InChIKey: IZCMFLSGVUBTIE-RHFLUOELSA-N
• XLogP: 3.61
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.82
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane?

The IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane (CID 158848205) is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;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]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane?

The canonical SMILES for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane is CCCN1CCC(c2ccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N3CC[C@H]4OCC(=O)[C@H]43)cc2)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]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane?

The InChIKey is IZCMFLSGVUBTIE-RHFLUOELSA-N. The full InChI is InChI=1S/C28H41N3O4.2H2S/c1-5-13-30-14-10-20(11-15-30)19-6-8-21(9-7-19)26(33)29-22(17-28(2,3)4)27(34)31-16-12-24-25(31)23(32)18-35-24;;/h6-9,20,22,24-25H,5,10-18H2,1-4H3,(H,29,33);2*1H2/t22-,24+,25+;;/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]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane?

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane has a molecular weight of 551.82 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 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]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane is sourced from PubChem (CID 158848205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).