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

C49H57N5O2 — CID 58490533

About (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(4-methylcyclohexanecarbonyl)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-(4-methylcyclohexanecarbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 58490533) has the molecular formula C49H57N5O2 and a molecular weight of 748.03 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(4-methylcyclohexanecarbonyl)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-(4-methylcyclohexanecarbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• PubChem CID: 58490533
• Molecular Formula: C49H57N5O2
• Molecular Weight: 748.03 g/mol
• Exact Mass: 747.45
• IUPAC Name: (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(4-methylcyclohexanecarbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: CC1CCC(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)CC1
• InChI: InChI=1S/C49H57N5O2/c1-34-14-16-40(17-15-34)48(55)53-28-8-12-45(53)43-30-41(32-50-43)37-22-18-35(19-23-37)36-20-24-38(25-21-36)42-31-44(51-33-42)46-13-9-29-54(46)49(56)47(39-10-4-2-5-11-39)52-26-6-3-7-27-52/h2,4-5,10-11,18-25,32-34,40,45-47H,3,6-9,12-17,26-31H2,1H3/t34?,40?,45-,46-,47+/m0/s1
• InChIKey: CCISXZPLRBWQRR-ZBOOWHJVSA-N
• XLogP: 9.76
• TPSA: 68.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.03
LogP ≤ 5	9.76
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-(4-methylcyclohexanecarbonyl)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-(4-methylcyclohexanecarbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 58490533) is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(4-methylcyclohexanecarbonyl)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-(4-methylcyclohexanecarbonyl)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-(4-methylcyclohexanecarbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is CC1CCC(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)CC1.

What is the InChIKey of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(4-methylcyclohexanecarbonyl)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 CCISXZPLRBWQRR-ZBOOWHJVSA-N. The full InChI is InChI=1S/C49H57N5O2/c1-34-14-16-40(17-15-34)48(55)53-28-8-12-45(53)43-30-41(32-50-43)37-22-18-35(19-23-37)36-20-24-38(25-21-36)42-31-44(51-33-42)46-13-9-29-54(46)49(56)47(39-10-4-2-5-11-39)52-26-6-3-7-27-52/h2,4-5,10-11,18-25,32-34,40,45-47H,3,6-9,12-17,26-31H2,1H3/t34?,40?,45-,46-,47+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(4-methylcyclohexanecarbonyl)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-(4-methylcyclohexanecarbonyl)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 748.03 g/mol, XLogP of 9.76, 9 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-(4-methylcyclohexanecarbonyl)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 58490533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).