(2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one

C32H36N4O — CID 161346806

About (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one

(2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 161346806) has the molecular formula C32H36N4O and a molecular weight of 492.67 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 161346806
• Molecular Formula: C32H36N4O
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.29
• IUPAC Name: (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CC(C)[C@H](C)C(=O)N1CCC[C@H]1C1=NC=C(C#CC#Cc2ccc(C3=CN=C([C@@H]4CCCN4)C3)cc2)C1
• InChI: InChI=1S/C32H36N4O/c1-22(2)23(3)32(37)36-17-7-11-31(36)30-18-25(20-34-30)9-5-4-8-24-12-14-26(15-13-24)27-19-29(35-21-27)28-10-6-16-33-28/h12-15,20-23,28,31,33H,6-7,10-11,16-19H2,1-3H3/t23-,28-,31-/m0/s1
• InChIKey: YQHLFEATUKZLDT-UEACAHGMSA-N
• XLogP: 4.99
• TPSA: 57.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 161346806) is (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)[C@H](C)C(=O)N1CCC[C@H]1C1=NC=C(C#CC#Cc2ccc(C3=CN=C([C@@H]4CCCN4)C3)cc2)C1.

What is the InChIKey of (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is YQHLFEATUKZLDT-UEACAHGMSA-N. The full InChI is InChI=1S/C32H36N4O/c1-22(2)23(3)32(37)36-17-7-11-31(36)30-18-25(20-34-30)9-5-4-8-24-12-14-26(15-13-24)27-19-29(35-21-27)28-10-6-16-33-28/h12-15,20-23,28,31,33H,6-7,10-11,16-19H2,1-3H3/t23-,28-,31-/m0/s1.

What are the key properties of (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one?

(2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 492.67 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,3-dimethyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 161346806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).