tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C34H40N6O6 — CID 59237002

About tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59237002) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 59237002
• Molecular Formula: C34H40N6O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.30
• IUPAC Name: tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5C[C@@H](O)CN5C(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C34H40N6O6/c1-33(2,3)45-31(43)39-17-21(41)15-27(39)29-35-23-11-9-19(13-25(23)37-29)7-8-20-10-12-24-26(14-20)38-30(36-24)28-16-22(42)18-40(28)32(44)46-34(4,5)6/h9-14,21-22,27-28,41-42H,15-18H2,1-6H3,(H,35,37)(H,36,38)/t21-,22-,27+,28+/m1/s1
• InChIKey: MYLRWBKSCWLDPU-BIQRORRISA-N
• XLogP: 4.92
• TPSA: 156.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59237002) is tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5C[C@@H](O)CN5C(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1.

What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is MYLRWBKSCWLDPU-BIQRORRISA-N. The full InChI is InChI=1S/C34H40N6O6/c1-33(2,3)45-31(43)39-17-21(41)15-27(39)29-35-23-11-9-19(13-25(23)37-29)7-8-20-10-12-24-26(14-20)38-30(36-24)28-16-22(42)18-40(28)32(44)46-34(4,5)6/h9-14,21-22,27-28,41-42H,15-18H2,1-6H3,(H,35,37)(H,36,38)/t21-,22-,27+,28+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 628.73 g/mol, XLogP of 4.92, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59237002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).