2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C53H80F3N7O11S — CID 102302669

About 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 102302669) has the molecular formula C53H80F3N7O11S and a molecular weight of 1080.32 g/mol. Its IUPAC name is 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 102302669
• Molecular Formula: C53H80F3N7O11S
• Molecular Weight: 1080.32 g/mol
• Exact Mass: 1079.56
• IUPAC Name: 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: COC(C(C)O)C(C)[C@H]1O[C@]1(C)CC(C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)NCCCNC(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2OCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC[C@@H]1C
• InChI: InChI=1S/C53H80F3N7O11S/c1-32(30-51(6)48(74-51)35(4)47(69-7)36(5)64)12-10-13-33(2)46-34(3)16-18-38(73-46)29-44(66)57-20-11-21-59-49(67)39-19-17-37(52(62-63-52)53(54,55)56)28-41(39)72-27-26-71-25-24-70-23-22-58-43(65)15-9-8-14-42-45-40(31-75-42)60-50(68)61-45/h10,12-13,17,19,28,32,34-36,38,40,42,45-48,64H,8-9,11,14-16,18,20-27,29-31H2,1-7H3,(H,57,66)(H,58,65)(H,59,67)(H2,60,61,68)/b12-10+,33-13+/t32?,34-,35?,36?,38+,40-,42-,45-,46+,47?,48+,51+/m0/s1
• InChIKey: HZBQXIUHOFIPDV-OIZXRJAZSA-N
• XLogP: 6.65
• TPSA: 232.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.32
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 102302669) is 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is COC(C(C)O)C(C)[C@H]1O[C@]1(C)CC(C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)NCCCNC(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2OCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC[C@@H]1C.

What is the InChIKey of 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is HZBQXIUHOFIPDV-OIZXRJAZSA-N. The full InChI is InChI=1S/C53H80F3N7O11S/c1-32(30-51(6)48(74-51)35(4)47(69-7)36(5)64)12-10-13-33(2)46-34(3)16-18-38(73-46)29-44(66)57-20-11-21-59-49(67)39-19-17-37(52(62-63-52)53(54,55)56)28-41(39)72-27-26-71-25-24-70-23-22-58-43(65)15-9-8-14-42-45-40(31-75-42)60-50(68)61-45/h10,12-13,17,19,28,32,34-36,38,40,42,45-48,64H,8-9,11,14-16,18,20-27,29-31H2,1-7H3,(H,57,66)(H,58,65)(H,59,67)(H2,60,61,68)/b12-10+,33-13+/t32?,34-,35?,36?,38+,40-,42-,45-,46+,47?,48+,51+/m0/s1.

What are the key properties of 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 1080.32 g/mol, XLogP of 6.65, 32 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]-N-[3-[[2-[(2R,5S,6S)-6-[(2E,4E)-7-[(2R,3R)-3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]amino]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 102302669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).