benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate

C46H45FN6O4 — CID 58432507

About benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate

benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate (PubChem CID 58432507) has the molecular formula C46H45FN6O4 and a molecular weight of 764.90 g/mol. Its IUPAC name is benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate
• PubChem CID: 58432507
• Molecular Formula: C46H45FN6O4
• Molecular Weight: 764.90 g/mol
• Exact Mass: 764.35
• IUPAC Name: benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate
• SMILES: CN(C)[C@@H](C(=O)N1CC(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5COC6(CC6)N5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H45FN6O4/c1-51(2)42(35-11-7-4-8-12-35)44(54)52-27-37(47)24-40(52)43-49-26-39(50-43)34-19-17-32(18-20-34)31-13-15-33(16-14-31)36-23-38(48-25-36)41-29-57-46(21-22-46)53(41)45(55)56-28-30-9-5-3-6-10-30/h3-20,25-26,37,40-42H,21-24,27-29H2,1-2H3,(H,49,50)/t37?,40-,41-,42+/m0/s1
• InChIKey: XNKGUMRIDTWIEI-QPWMTVRSSA-N
• XLogP: 8.37
• TPSA: 103.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.90
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate?

The IUPAC name of benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate (CID 58432507) is benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate.

What is the SMILES notation for benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate?

The canonical SMILES for benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate is CN(C)[C@@H](C(=O)N1CC(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5COC6(CC6)N5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate?

The InChIKey is XNKGUMRIDTWIEI-QPWMTVRSSA-N. The full InChI is InChI=1S/C46H45FN6O4/c1-51(2)42(35-11-7-4-8-12-35)44(54)52-27-37(47)24-40(52)43-49-26-39(50-43)34-19-17-32(18-20-34)31-13-15-33(16-14-31)36-23-38(48-25-36)41-29-57-46(21-22-46)53(41)45(55)56-28-30-9-5-3-6-10-30/h3-20,25-26,37,40-42H,21-24,27-29H2,1-2H3,(H,49,50)/t37?,40-,41-,42+/m0/s1.

What are the key properties of benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate?

benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate has a molecular weight of 764.90 g/mol, XLogP of 8.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R)-6-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate is sourced from PubChem (CID 58432507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).