tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate

C40H43N3O6 — CID 59616834

About tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate (PubChem CID 59616834) has the molecular formula C40H43N3O6 and a molecular weight of 662.81 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59616834
• Molecular Formula: C40H43N3O6
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.32
• IUPAC Name: tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate
• SMILES: [2H]n1c(-c2ccc(C#CC(=O)C3CCCN3C(=O)OC(C)(C)C)cc2)ccc1-c1ccc(C#CC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C40H43N3O6/c1-39(2,3)48-37(46)42-25-7-9-33(42)35(44)23-15-27-11-17-29(18-12-27)31-21-22-32(41-31)30-19-13-28(14-20-30)16-24-36(45)34-10-8-26-43(34)38(47)49-40(4,5)6/h11-14,17-22,33-34,41H,7-10,25-26H2,1-6H3/i/hD
• InChIKey: MYMMWGFQFYWDCQ-DYCDLGHISA-N
• XLogP: 6.99
• TPSA: 109.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate (CID 59616834) is tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate is [2H]n1c(-c2ccc(C#CC(=O)C3CCCN3C(=O)OC(C)(C)C)cc2)ccc1-c1ccc(C#CC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate?

The InChIKey is MYMMWGFQFYWDCQ-DYCDLGHISA-N. The full InChI is InChI=1S/C40H43N3O6/c1-39(2,3)48-37(46)42-25-7-9-33(42)35(44)23-15-27-11-17-29(18-12-27)31-21-22-32(41-31)30-19-13-28(14-20-30)16-24-36(45)34-10-8-26-43(34)38(47)49-40(4,5)6/h11-14,17-22,33-34,41H,7-10,25-26H2,1-6H3/i/hD.

What are the key properties of tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate has a molecular weight of 662.81 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-[1-deuterio-5-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxoprop-1-ynyl]phenyl]pyrrol-2-yl]phenyl]prop-2-ynoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59616834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).