[(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]carbamic acid

C47H52N8O4S — CID 69077353

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]carbamic acid

[(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]carbamic acid (PubChem CID 69077353) 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]carbamic acid.

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]carbamic acid
• PubChem CID: 69077353
• 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]carbamic acid
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@@H](Cc5ccsc5)NC(=O)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)45-49-29-39(52-45)35-20-16-33(17-21-35)32-14-18-34(19-15-32)38-28-48-44(51-38)40-12-8-23-54(40)42(56)27-37(50-47(58)59)26-31-22-25-60-30-31/h5-7,10-11,14-22,25,28-30,37,40-41,43,50H,3-4,8-9,12-13,23-24,26-27H2,1-2H3,(H,48,51)(H,49,52)(H,58,59)/t37-,40+,41+,43-/m1/s1
• InChIKey: GRZMFXXENHGILH-ARDPJRBSSA-N
• XLogP: 8.87
• TPSA: 150.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]carbamic acid?

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]carbamic acid (CID 69077353) 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]carbamic acid.

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]carbamic acid?

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]carbamic acid is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@@H](Cc5ccsc5)NC(=O)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]carbamic acid?

The InChIKey is GRZMFXXENHGILH-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)45-49-29-39(52-45)35-20-16-33(17-21-35)32-14-18-34(19-15-32)38-28-48-44(51-38)40-12-8-23-54(40)42(56)27-37(50-47(58)59)26-31-22-25-60-30-31/h5-7,10-11,14-22,25,28-30,37,40-41,43,50H,3-4,8-9,12-13,23-24,26-27H2,1-2H3,(H,48,51)(H,49,52)(H,58,59)/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]carbamic acid?

[(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]carbamic acid has a molecular weight of 825.05 g/mol, XLogP of 8.87, 15 rotatable bonds, 4 hydrogen bond donors, and 7 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]carbamic acid is sourced from PubChem (CID 69077353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).