tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate

C37H43N5O4 — CID 59533490

About tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59533490) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 59533490
• Molecular Formula: C37H43N5O4
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.33
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1cc2cc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc2[nH]1
• InChI: InChI=1S/C37H43N5O4/c1-36(2,3)45-34(43)41-19-7-9-31(41)29-22-27-21-25(15-18-28(27)39-29)12-11-24-13-16-26(17-14-24)30-23-38-33(40-30)32-10-8-20-42(32)35(44)46-37(4,5)6/h13-18,21-23,31-32,39H,7-10,19-20H2,1-6H3,(H,38,40)/t31-,32-/m0/s1
• InChIKey: HWHQUFZRIJEFBA-ACHIHNKUSA-N
• XLogP: 8.10
• TPSA: 103.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate (CID 59533490) is tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc2cc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is HWHQUFZRIJEFBA-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-36(2,3)45-34(43)41-19-7-9-31(41)29-22-27-21-25(15-18-28(27)39-29)12-11-24-13-16-26(17-14-24)30-23-38-33(40-30)32-10-8-20-42(32)35(44)46-37(4,5)6/h13-18,21-23,31-32,39H,7-10,19-20H2,1-6H3,(H,38,40)/t31-,32-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 621.78 g/mol, XLogP of 8.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59533490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).