[(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate

C47H52N8O4S — CID 68605535

About [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate

[(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate (PubChem CID 68605535) has the molecular formula C47H52N8O4S and a molecular weight of 825.05 g/mol. Its IUPAC name is [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate
• PubChem CID: 68605535
• Molecular Formula: C47H52N8O4S
• Molecular Weight: 825.05 g/mol
• Exact Mass: 824.38
• IUPAC Name: [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@@H](Cc5ccsc5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C47H52N8O4S/c1-3-53(4-2)43(36-10-6-5-7-11-36)46(57)55-24-9-13-41(55)45-50-29-39(52-45)35-20-16-33(17-21-35)32-14-18-34(19-15-32)38-28-49-44(51-38)40-12-8-23-54(40)42(56)27-37(59-47(48)58)26-31-22-25-60-30-31/h5-7,10-11,14-22,25,28-30,37,40-41,43H,3-4,8-9,12-13,23-24,26-27H2,1-2H3,(H2,48,58)(H,49,51)(H,50,52)/t37-,40+,41+,43-/m1/s1
• InChIKey: VVWFBAJGPBTMSK-ARDPJRBSSA-N
• XLogP: 8.70
• TPSA: 153.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate?

The IUPAC name of [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate (CID 68605535) is [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate.

What is the SMILES notation for [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate?

The canonical SMILES for [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@@H](Cc5ccsc5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate?

The InChIKey is VVWFBAJGPBTMSK-ARDPJRBSSA-N. The full InChI is InChI=1S/C47H52N8O4S/c1-3-53(4-2)43(36-10-6-5-7-11-36)46(57)55-24-9-13-41(55)45-50-29-39(52-45)35-20-16-33(17-21-35)32-14-18-34(19-15-32)38-28-49-44(51-38)40-12-8-23-54(40)42(56)27-37(59-47(48)58)26-31-22-25-60-30-31/h5-7,10-11,14-22,25,28-30,37,40-41,43H,3-4,8-9,12-13,23-24,26-27H2,1-2H3,(H2,48,58)(H,49,51)(H,50,52)/t37-,40+,41+,43-/m1/s1.

What are the key properties of [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate?

[(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate has a molecular weight of 825.05 g/mol, XLogP of 8.70, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-3-ylbutan-2-yl] carbamate is sourced from PubChem (CID 68605535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).