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

C45H45N7O4 — CID 46214410

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

benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate (PubChem CID 46214410) has the molecular formula C45H45N7O4 and a molecular weight of 747.90 g/mol. Its IUPAC name is benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate
• PubChem CID: 46214410
• Molecular Formula: C45H45N7O4
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.35
• IUPAC Name: benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC6(CC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H45N7O4/c1-50(2)40(35-12-7-4-8-13-35)43(53)51-25-9-14-38(51)41-46-26-36(48-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)37-27-47-42(49-37)39-29-56-45(23-24-45)52(39)44(54)55-28-30-10-5-3-6-11-30/h3-8,10-13,15-22,26-27,38-40H,9,14,23-25,28-29H2,1-2H3,(H,46,48)(H,47,49)/t38-,39-,40+/m0/s1
• InChIKey: CIWNUQOBWUOKSD-XUTHUYCTSA-N
• XLogP: 8.30
• TPSA: 119.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate (CID 46214410) is benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate.

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

The canonical SMILES for benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5COC6(CC6)N5C(=O)OCc5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is CIWNUQOBWUOKSD-XUTHUYCTSA-N. The full InChI is InChI=1S/C45H45N7O4/c1-50(2)40(35-12-7-4-8-13-35)43(53)51-25-9-14-38(51)41-46-26-36(48-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)37-27-47-42(49-37)39-29-56-45(23-24-45)52(39)44(54)55-28-30-10-5-3-6-11-30/h3-8,10-13,15-22,26-27,38-40H,9,14,23-25,28-29H2,1-2H3,(H,46,48)(H,47,49)/t38-,39-,40+/m0/s1.

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

benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate has a molecular weight of 747.90 g/mol, XLogP of 8.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R)-6-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxa-7-azaspiro[2.4]heptane-7-carboxylate is sourced from PubChem (CID 46214410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).