tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

C38H44N6O2 — CID 122535492

About tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 122535492) has the molecular formula C38H44N6O2 and a molecular weight of 616.81 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 122535492
• Molecular Formula: C38H44N6O2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.35
• IUPAC Name: tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@H]1CC[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)nc65)c4)c4c3CCC4)[nH]2)N1
• InChI: InChI=1S/C38H44N6O2/c1-21-9-16-31(40-21)35-39-20-32(42-35)29-15-14-25(27-7-6-8-28(27)29)23-11-13-26-24(19-23)12-17-30-34(26)43-36(41-30)33-18-10-22(2)44(33)37(45)46-38(3,4)5/h11-15,17,19-22,31,33,40H,6-10,16,18H2,1-5H3,(H,39,42)(H,41,43)/t21-,22-,31-,33-/m0/s1
• InChIKey: IRZDHHMTVIMICH-LQJKVKDMSA-N
• XLogP: 8.54
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 122535492) is tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is C[C@H]1CC[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)nc65)c4)c4c3CCC4)[nH]2)N1.

What is the InChIKey of tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is IRZDHHMTVIMICH-LQJKVKDMSA-N. The full InChI is InChI=1S/C38H44N6O2/c1-21-9-16-31(40-21)35-39-20-32(42-35)29-15-14-25(27-7-6-8-28(27)29)23-11-13-26-24(19-23)12-17-30-34(26)43-36(41-30)33-18-10-22(2)44(33)37(45)46-38(3,4)5/h11-15,17,19-22,31,33,40H,6-10,16,18H2,1-5H3,(H,39,42)(H,41,43)/t21-,22-,31-,33-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 616.81 g/mol, XLogP of 8.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122535492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).