tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate

C48H58N8O4 — CID 67146694

About tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate (PubChem CID 67146694) has the molecular formula C48H58N8O4 and a molecular weight of 811.04 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 67146694
• Molecular Formula: C48H58N8O4
• Molecular Weight: 811.04 g/mol
• Exact Mass: 810.46
• IUPAC Name: tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C5(C)CCN(C(=O)OC(C)(C)C)CC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H58N8O4/c1-47(2,3)60-46(59)54-28-24-48(4,25-29-54)45(58)56-27-11-15-40(56)43-50-31-38(52-43)35-22-18-33(19-23-35)32-16-20-34(21-17-32)37-30-49-42(51-37)39-14-10-26-55(39)44(57)41(53(5)6)36-12-8-7-9-13-36/h7-9,12-13,16-23,30-31,39-41H,10-11,14-15,24-29H2,1-6H3,(H,49,51)(H,50,52)/t39-,40-,41+/m0/s1
• InChIKey: AHWSSPYBMWUEAO-YZBUDRBASA-N
• XLogP: 8.80
• TPSA: 130.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.04
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate (CID 67146694) is tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C5(C)CCN(C(=O)OC(C)(C)C)CC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate?

The InChIKey is AHWSSPYBMWUEAO-YZBUDRBASA-N. The full InChI is InChI=1S/C48H58N8O4/c1-47(2,3)60-46(59)54-28-24-48(4,25-29-54)45(58)56-27-11-15-40(56)43-50-31-38(52-43)35-22-18-33(19-23-35)32-16-20-34(21-17-32)37-30-49-42(51-37)39-14-10-26-55(39)44(57)41(53(5)6)36-12-8-7-9-13-36/h7-9,12-13,16-23,30-31,39-41H,10-11,14-15,24-29H2,1-6H3,(H,49,51)(H,50,52)/t39-,40-,41+/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate?

tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 811.04 g/mol, XLogP of 8.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 67146694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).