[(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate

C45H52N8O4 — CID 70937248

About [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate

[(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate (PubChem CID 70937248) has the molecular formula C45H52N8O4 and a molecular weight of 768.96 g/mol. Its IUPAC name is [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate
• PubChem CID: 70937248
• Molecular Formula: C45H52N8O4
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.41
• IUPAC Name: [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5CC[C@H](OC(N)=O)C5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H52N8O4/c1-3-51(4-2)40(33-10-6-5-7-11-33)44(55)53-25-9-13-39(53)42-48-28-37(50-42)32-20-16-30(17-21-32)29-14-18-31(19-15-29)36-27-47-41(49-36)38-12-8-24-52(38)43(54)34-22-23-35(26-34)57-45(46)56/h5-7,10-11,14-21,27-28,34-35,38-40H,3-4,8-9,12-13,22-26H2,1-2H3,(H2,46,56)(H,47,49)(H,48,50)/t34-,35+,38+,39+,40-/m1/s1
• InChIKey: QSMZGANNERPNJL-FWEDRFLQSA-N
• XLogP: 7.81
• TPSA: 153.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate?

The IUPAC name of [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate (CID 70937248) is [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate.

What is the SMILES notation for [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate?

The canonical SMILES for [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5CC[C@H](OC(N)=O)C5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate?

The InChIKey is QSMZGANNERPNJL-FWEDRFLQSA-N. The full InChI is InChI=1S/C45H52N8O4/c1-3-51(4-2)40(33-10-6-5-7-11-33)44(55)53-25-9-13-39(53)42-48-28-37(50-42)32-20-16-30(17-21-32)29-14-18-31(19-15-29)36-27-47-41(49-36)38-12-8-24-52(38)43(54)34-22-23-35(26-34)57-45(46)56/h5-7,10-11,14-21,27-28,34-35,38-40H,3-4,8-9,12-13,22-26H2,1-2H3,(H2,46,56)(H,47,49)(H,48,50)/t34-,35+,38+,39+,40-/m1/s1.

What are the key properties of [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate?

[(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate has a molecular weight of 768.96 g/mol, XLogP of 7.81, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[(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]pyrrolidine-1-carbonyl]cyclopentyl] carbamate is sourced from PubChem (CID 70937248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).