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

C43H47N5O2 — CID 58490603

About (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-acetylpyrrolidin-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-acetylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 58490603) has the molecular formula C43H47N5O2 and a molecular weight of 665.88 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-acetylpyrrolidin-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-acetylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• PubChem CID: 58490603
• Molecular Formula: C43H47N5O2
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.37
• IUPAC Name: (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: CC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1
• InChI: InChI=1S/C43H47N5O2/c1-30(49)47-24-8-12-40(47)38-26-36(28-44-38)33-18-14-31(15-19-33)32-16-20-34(21-17-32)37-27-39(45-29-37)41-13-9-25-48(41)43(50)42(35-10-4-2-5-11-35)46-22-6-3-7-23-46/h2,4-5,10-11,14-21,28-29,40-42H,3,6-9,12-13,22-27H2,1H3/t40-,41-,42+/m0/s1
• InChIKey: ZIWOYYRCZZQUGC-WTQYMLSTSA-N
• XLogP: 7.95
• TPSA: 68.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-acetylpyrrolidin-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-acetylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 58490603) is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-acetylpyrrolidin-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-acetylpyrrolidin-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-acetylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is CC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1.

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

The InChIKey is ZIWOYYRCZZQUGC-WTQYMLSTSA-N. The full InChI is InChI=1S/C43H47N5O2/c1-30(49)47-24-8-12-40(47)38-26-36(28-44-38)33-18-14-31(15-19-33)32-16-20-34(21-17-32)37-27-39(45-29-37)41-13-9-25-48(41)43(50)42(35-10-4-2-5-11-35)46-22-6-3-7-23-46/h2,4-5,10-11,14-21,28-29,40-42H,3,6-9,12-13,22-27H2,1H3/t40-,41-,42+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-acetylpyrrolidin-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-acetylpyrrolidin-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 665.88 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-acetylpyrrolidin-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 58490603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).