tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate

C41H44N8O4S — CID 90990815

About tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate

tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate (PubChem CID 90990815) has the molecular formula C41H44N8O4S and a molecular weight of 744.92 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate
• PubChem CID: 90990815
• Molecular Formula: C41H44N8O4S
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.32
• IUPAC Name: tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ncc4cc(-c5ccc6nc(C7SC78CCCN8C(=O)OC(C)(C)C)[nH]c6c5)ccc4n3)cc2[nH]1
• InChI: InChI=1S/C41H44N8O4S/c1-39(2,3)52-37(50)48-17-7-9-32(48)35-44-28-15-12-25(21-31(28)46-35)34-42-22-26-19-23(10-13-27(26)43-34)24-11-14-29-30(20-24)47-36(45-29)33-41(54-33)16-8-18-49(41)38(51)53-40(4,5)6/h10-15,19-22,32-33H,7-9,16-18H2,1-6H3,(H,44,46)(H,45,47)
• InChIKey: DVAAGGJVPXVPGD-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.92
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate?

The IUPAC name of tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate (CID 90990815) is tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ncc4cc(-c5ccc6nc(C7SC78CCCN8C(=O)OC(C)(C)C)[nH]c6c5)ccc4n3)cc2[nH]1.

What is the InChIKey of tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate?

The InChIKey is DVAAGGJVPXVPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N8O4S/c1-39(2,3)52-37(50)48-17-7-9-32(48)35-44-28-15-12-25(21-31(28)46-35)34-42-22-26-19-23(10-13-27(26)43-34)24-11-14-29-30(20-24)47-36(45-29)33-41(54-33)16-8-18-49(41)38(51)53-40(4,5)6/h10-15,19-22,32-33H,7-9,16-18H2,1-6H3,(H,44,46)(H,45,47).

What are the key properties of tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate?

tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate has a molecular weight of 744.92 g/mol, XLogP of 9.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-benzimidazol-2-yl]-1-thia-7-azaspiro[2.4]heptane-7-carboxylate is sourced from PubChem (CID 90990815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).