(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

C55H62N6O3 — CID 58490550

About (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 58490550) has the molecular formula C55H62N6O3 and a molecular weight of 855.14 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• PubChem CID: 58490550
• Molecular Formula: C55H62N6O3
• Molecular Weight: 855.14 g/mol
• Exact Mass: 854.49
• IUPAC Name: (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: CC1(O)CCN([C@@H](C(=O)N2CCC[C@H]2C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)C5)cc4)cc3)C2)c2ccccc2)CC1
• InChI: InChI=1S/C55H62N6O3/c1-55(64)27-33-59(34-28-55)52(44-15-7-3-8-16-44)54(63)61-32-12-18-50(61)48-36-46(38-57-48)42-25-21-40(22-26-42)39-19-23-41(24-20-39)45-35-47(56-37-45)49-17-11-31-60(49)53(62)51(43-13-5-2-6-14-43)58-29-9-4-10-30-58/h2-3,5-8,13-16,19-26,37-38,49-52,64H,4,9-12,17-18,27-36H2,1H3/t49-,50-,51+,52+/m0/s1
• InChIKey: WRIPSOLLZVIMBX-AJLWXHIPSA-N
• XLogP: 9.52
• TPSA: 92.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.14
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The IUPAC name of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 58490550) is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

What is the SMILES notation for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The canonical SMILES for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is CC1(O)CCN([C@@H](C(=O)N2CCC[C@H]2C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)C5)cc4)cc3)C2)c2ccccc2)CC1.

What is the InChIKey of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The InChIKey is WRIPSOLLZVIMBX-AJLWXHIPSA-N. The full InChI is InChI=1S/C55H62N6O3/c1-55(64)27-33-59(34-28-55)52(44-15-7-3-8-16-44)54(63)61-32-12-18-50(61)48-36-46(38-57-48)42-25-21-40(22-26-42)39-19-23-41(24-20-39)45-35-47(56-37-45)49-17-11-31-60(49)53(62)51(43-13-5-2-6-14-43)58-29-9-4-10-30-58/h2-3,5-8,13-16,19-26,37-38,49-52,64H,4,9-12,17-18,27-36H2,1H3/t49-,50-,51+,52+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 855.14 g/mol, XLogP of 9.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 58490550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).