tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C47H56N6O4 — CID 118319111

About tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 118319111) has the molecular formula C47H56N6O4 and a molecular weight of 769.00 g/mol. Its IUPAC name is tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 118319111
• Molecular Formula: C47H56N6O4
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.44
• IUPAC Name: tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)c4c3CCC43CCCC3)cc2[nH]1
• InChI: InChI=1S/C47H56N6O4/c1-45(2,3)56-43(54)52-25-9-11-38(52)41-48-28-37(51-41)30-15-13-29(14-16-30)33-19-18-32(34-21-24-47(40(33)34)22-7-8-23-47)31-17-20-35-36(27-31)50-42(49-35)39-12-10-26-53(39)44(55)57-46(4,5)6/h13-20,27-28,38-39H,7-12,21-26H2,1-6H3,(H,48,51)(H,49,50)/t38-,39?/m0/s1
• InChIKey: VMTFKVSQAMEBSE-SQTCDLSVSA-N
• XLogP: 11.19
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 118319111) is tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)c4c3CCC43CCCC3)cc2[nH]1.

What is the InChIKey of tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is VMTFKVSQAMEBSE-SQTCDLSVSA-N. The full InChI is InChI=1S/C47H56N6O4/c1-45(2,3)56-43(54)52-25-9-11-38(52)41-48-28-37(51-41)30-15-13-29(14-16-30)33-19-18-32(34-21-24-47(40(33)34)22-7-8-23-47)31-17-20-35-36(27-31)50-42(49-35)39-12-10-26-53(39)44(55)57-46(4,5)6/h13-20,27-28,38-39H,7-12,21-26H2,1-6H3,(H,48,51)(H,49,50)/t38-,39?/m0/s1.

What are the key properties of tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 769.00 g/mol, XLogP of 11.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118319111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).