5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide

C31H48N8O5S — CID 158955742

About 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide

5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide (PubChem CID 158955742) has the molecular formula C31H48N8O5S and a molecular weight of 644.84 g/mol. Its IUPAC name is 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide
• PubChem CID: 158955742
• Molecular Formula: C31H48N8O5S
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.35
• IUPAC Name: 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide
• SMILES: CN(C)[C@H](CNC(=O)NCCc1cn(CCOCCNC(=O)CCCC[C@H]2SC[C@@H]3CC(=O)N[C@@H]32)nn1)Cc1ccc(O)cc1
• InChI: InChI=1S/C31H48N8O5S/c1-38(2)25(17-22-7-9-26(40)10-8-22)19-34-31(43)33-12-11-24-20-39(37-36-24)14-16-44-15-13-32-28(41)6-4-3-5-27-30-23(21-45-27)18-29(42)35-30/h7-10,20,23,25,27,30,40H,3-6,11-19,21H2,1-2H3,(H,32,41)(H,35,42)(H2,33,34,43)/t23-,25-,27+,30-/m0/s1
• InChIKey: JLZDUJRBDKPTME-PCETYWTOSA-N
• XLogP: 1.31
• TPSA: 162.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide (CID 158955742) is 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide is CN(C)[C@H](CNC(=O)NCCc1cn(CCOCCNC(=O)CCCC[C@H]2SC[C@@H]3CC(=O)N[C@@H]32)nn1)Cc1ccc(O)cc1.

What is the InChIKey of 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide?

The InChIKey is JLZDUJRBDKPTME-PCETYWTOSA-N. The full InChI is InChI=1S/C31H48N8O5S/c1-38(2)25(17-22-7-9-26(40)10-8-22)19-34-31(43)33-12-11-24-20-39(37-36-24)14-16-44-15-13-32-28(41)6-4-3-5-27-30-23(21-45-27)18-29(42)35-30/h7-10,20,23,25,27,30,40H,3-6,11-19,21H2,1-2H3,(H,32,41)(H,35,42)(H2,33,34,43)/t23-,25-,27+,30-/m0/s1.

What are the key properties of 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide?

5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide has a molecular weight of 644.84 g/mol, XLogP of 1.31, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 158955742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).