(2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one

C50H53N5O2 — CID 58490588

About (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one

(2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 58490588) has the molecular formula C50H53N5O2 and a molecular weight of 756.01 g/mol. Its IUPAC name is (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 58490588
• Molecular Formula: C50H53N5O2
• Molecular Weight: 756.01 g/mol
• Exact Mass: 755.42
• IUPAC Name: (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C50H53N5O2/c1-35(36-13-5-2-6-14-36)49(56)54-29-11-17-46(54)44-31-42(33-51-44)39-23-19-37(20-24-39)38-21-25-40(26-22-38)43-32-45(52-34-43)47-18-12-30-55(47)50(57)48(41-15-7-3-8-16-41)53-27-9-4-10-28-53/h2-3,5-8,13-16,19-26,33-35,46-48H,4,9-12,17-18,27-32H2,1H3/t35-,46-,47-,48+/m0/s1
• InChIKey: JQLJDCWHTJWKKK-ZVHMTZJKSA-N
• XLogP: 9.74
• TPSA: 68.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.01
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 58490588) is (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one is C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1)c1ccccc1.

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

The InChIKey is JQLJDCWHTJWKKK-ZVHMTZJKSA-N. The full InChI is InChI=1S/C50H53N5O2/c1-35(36-13-5-2-6-14-36)49(56)54-29-11-17-46(54)44-31-42(33-51-44)39-23-19-37(20-24-39)38-21-25-40(26-22-38)43-32-45(52-34-43)47-18-12-30-55(47)50(57)48(41-15-7-3-8-16-41)53-27-9-4-10-28-53/h2-3,5-8,13-16,19-26,33-35,46-48H,4,9-12,17-18,27-32H2,1H3/t35-,46-,47-,48+/m0/s1.

What are the key properties of (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?

(2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 756.01 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-phenyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58490588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).