benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate

C49H52N6O5 — CID 58432483

About benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate

benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate (PubChem CID 58432483) has the molecular formula C49H52N6O5 and a molecular weight of 804.99 g/mol. Its IUPAC name is benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate
• PubChem CID: 58432483
• Molecular Formula: C49H52N6O5
• Molecular Weight: 804.99 g/mol
• Exact Mass: 804.40
• IUPAC Name: benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5COC(C6CCOCC6)N5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H52N6O5/c1-53(2)45(38-12-7-4-8-13-38)47(56)54-25-9-14-43(54)46-51-30-42(52-46)37-21-19-35(20-22-37)34-15-17-36(18-16-34)40-28-41(50-29-40)44-32-59-48(39-23-26-58-27-24-39)55(44)49(57)60-31-33-10-5-3-6-11-33/h3-8,10-13,15-22,29-30,39,43-45,48H,9,14,23-28,31-32H2,1-2H3,(H,51,52)/t43-,44-,45+,48?/m0/s1
• InChIKey: SGTBCOKBBDBXKA-FXVINOOMSA-N
• XLogP: 8.69
• TPSA: 112.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.99
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate?

The IUPAC name of benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate (CID 58432483) is benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5COC(C6CCOCC6)N5C(=O)OCc5ccccc5)C4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate?

The InChIKey is SGTBCOKBBDBXKA-FXVINOOMSA-N. The full InChI is InChI=1S/C49H52N6O5/c1-53(2)45(38-12-7-4-8-13-38)47(56)54-25-9-14-43(54)46-51-30-42(52-46)37-21-19-35(20-22-37)34-15-17-36(18-16-34)40-28-41(50-29-40)44-32-59-48(39-23-26-58-27-24-39)55(44)49(57)60-31-33-10-5-3-6-11-33/h3-8,10-13,15-22,29-30,39,43-45,48H,9,14,23-28,31-32H2,1-2H3,(H,51,52)/t43-,44-,45+,48?/m0/s1.

What are the key properties of benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate?

benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 804.99 g/mol, XLogP of 8.69, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58432483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).