methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C55H65F2N7O4S — CID 89467254

About methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89467254) has the molecular formula C55H65F2N7O4S and a molecular weight of 958.23 g/mol. Its IUPAC name is methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89467254
• Molecular Formula: C55H65F2N7O4S
• Molecular Weight: 958.23 g/mol
• Exact Mass: 957.48
• IUPAC Name: methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(CC)[C@@H](C(=O)N1CC2(CC2)C[C@H]1/C(C)=N/C=C(\C)c1ccc2c(c1)C(F)(F)c1cc(-c3ccc4nc([C@@H]5CS(C)(C)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]c4c3)ccc1-2)c1ccccc1
• InChI: InChI=1S/C55H65F2N7O4S/c1-10-62(11-2)49(36-15-13-12-14-16-36)52(66)63-31-54(23-24-54)28-46(63)35(6)58-29-34(5)37-17-20-40-41-21-18-38(26-43(41)55(56,57)42(40)25-37)39-19-22-44-45(27-39)60-50(59-44)47-30-69(8,9)32-64(47)51(65)48(33(3)4)61-53(67)68-7/h12-22,25-27,29,33,46-49H,10-11,23-24,28,30-32H2,1-9H3,(H,59,60)(H,61,67)/b34-29+,58-35+/t46-,47-,48?,49+/m0/s1
• InChIKey: QZEKWZCNTVXIPD-LOWZDUFDSA-N
• XLogP: 10.92
• TPSA: 123.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.23
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89467254) is methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(CC)[C@@H](C(=O)N1CC2(CC2)C[C@H]1/C(C)=N/C=C(\C)c1ccc2c(c1)C(F)(F)c1cc(-c3ccc4nc([C@@H]5CS(C)(C)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]c4c3)ccc1-2)c1ccccc1.

What is the InChIKey of methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QZEKWZCNTVXIPD-LOWZDUFDSA-N. The full InChI is InChI=1S/C55H65F2N7O4S/c1-10-62(11-2)49(36-15-13-12-14-16-36)52(66)63-31-54(23-24-54)28-46(63)35(6)58-29-34(5)37-17-20-40-41-21-18-38(26-43(41)55(56,57)42(40)25-37)39-19-22-44-45(27-39)60-50(59-44)47-30-69(8,9)32-64(47)51(65)48(33(3)4)61-53(67)68-7/h12-22,25-27,29,33,46-49H,10-11,23-24,28,30-32H2,1-9H3,(H,59,60)(H,61,67)/b34-29+,58-35+/t46-,47-,48?,49+/m0/s1.

What are the key properties of methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 958.23 g/mol, XLogP of 10.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89467254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).