N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane

C28H46N4O5S2 — CID 162168263

About N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane

N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane (PubChem CID 162168263) has the molecular formula C28H46N4O5S2 and a molecular weight of 582.83 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane
• PubChem CID: 162168263
• Molecular Formula: C28H46N4O5S2
• Molecular Weight: 582.83 g/mol
• Exact Mass: 582.29
• IUPAC Name: N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane
• SMILES: C.COCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C3CCCC3)cc2)CC1.S.S
• InChI: InChI=1S/C27H38N4O5.CH4.2H2S/c1-35-17-16-29-12-14-30(15-13-29)21-8-6-20(7-9-21)26(33)28-24(19-4-2-3-5-19)27(34)31-11-10-23-25(31)22(32)18-36-23;;;/h6-9,19,23-25H,2-5,10-18H2,1H3,(H,28,33);1H4;2*1H2/t23-,24+,25-;;;/m1.../s1
• InChIKey: ZNKYQSOBBQTZAD-VRVTUWCMSA-N
• XLogP: 2.17
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane?

The IUPAC name of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane (CID 162168263) is N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane.

What is the SMILES notation for N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane?

The canonical SMILES for N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane is C.COCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C3CCCC3)cc2)CC1.S.S.

What is the InChIKey of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane?

The InChIKey is ZNKYQSOBBQTZAD-VRVTUWCMSA-N. The full InChI is InChI=1S/C27H38N4O5.CH4.2H2S/c1-35-17-16-29-12-14-30(15-13-29)21-8-6-20(7-9-21)26(33)28-24(19-4-2-3-5-19)27(34)31-11-10-23-25(31)22(32)18-36-23;;;/h6-9,19,23-25H,2-5,10-18H2,1H3,(H,28,33);1H4;2*1H2/t23-,24+,25-;;;/m1.../s1.

What are the key properties of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane?

N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane has a molecular weight of 582.83 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane is sourced from PubChem (CID 162168263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).