[(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate

C38H45F3N8O10S2 — CID 102245650

About [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate

[(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate (PubChem CID 102245650) has the molecular formula C38H45F3N8O10S2 and a molecular weight of 894.95 g/mol. Its IUPAC name is [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate.

Molecular Properties

• Compound Name: [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate
• PubChem CID: 102245650
• Molecular Formula: C38H45F3N8O10S2
• Molecular Weight: 894.95 g/mol
• Exact Mass: 894.27
• IUPAC Name: [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate
• SMILES: COc1cc(C2(C(F)(F)F)N=N2)ccc1COC(=O)NC[C@H](OC(=O)c1ccc(N=C=S)cc1)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C38H45F3N8O10S2/c1-55-28-18-25(37(48-49-37)38(39,40)41)9-6-24(28)20-58-36(54)44-19-29(59-34(52)23-7-10-26(11-8-23)45-22-60)33(51)43-13-15-57-17-16-56-14-12-42-31(50)5-3-2-4-30-32-27(21-61-30)46-35(53)47-32/h6-11,18,27,29-30,32H,2-5,12-17,19-21H2,1H3,(H,42,50)(H,43,51)(H,44,54)(H2,46,47,53)/t27-,29-,30-,32-/m0/s1
• InChIKey: HIJMJQNSBMGIIL-JLQGKLAWSA-N
• XLogP: 4.05
• TPSA: 228.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.95
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate?

The IUPAC name of [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate (CID 102245650) is [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate.

What is the SMILES notation for [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate?

The canonical SMILES for [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate is COc1cc(C2(C(F)(F)F)N=N2)ccc1COC(=O)NC[C@H](OC(=O)c1ccc(N=C=S)cc1)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate?

The InChIKey is HIJMJQNSBMGIIL-JLQGKLAWSA-N. The full InChI is InChI=1S/C38H45F3N8O10S2/c1-55-28-18-25(37(48-49-37)38(39,40)41)9-6-24(28)20-58-36(54)44-19-29(59-34(52)23-7-10-26(11-8-23)45-22-60)33(51)43-13-15-57-17-16-56-14-12-42-31(50)5-3-2-4-30-32-27(21-61-30)46-35(53)47-32/h6-11,18,27,29-30,32H,2-5,12-17,19-21H2,1H3,(H,42,50)(H,43,51)(H,44,54)(H2,46,47,53)/t27-,29-,30-,32-/m0/s1.

What are the key properties of [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate?

[(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate has a molecular weight of 894.95 g/mol, XLogP of 4.05, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[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]ethylamino]-3-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxycarbonylamino]-1-oxopropan-2-yl] 4-isothiocyanatobenzoate is sourced from PubChem (CID 102245650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).