tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C37H43N3O4 — CID 118569331

About tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 118569331) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 118569331
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)CCc3cc(C5OC(C)(C)C(C)(C)O5)ccc3-4)cc2[nH]1
• InChI: InChI=1S/C37H43N3O4/c1-35(2,3)44-34(41)40-18-8-9-31(40)32-38-29-17-14-23(21-30(29)39-32)22-12-15-27-24(19-22)10-11-25-20-26(13-16-28(25)27)33-42-36(4,5)37(6,7)43-33/h12-17,19-21,31,33H,8-11,18H2,1-7H3,(H,38,39)/t31-/m0/s1
• InChIKey: WDUNFYZJWBRBSF-HKBQPEDESA-N
• XLogP: 8.67
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 118569331) is tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)CCc3cc(C5OC(C)(C)C(C)(C)O5)ccc3-4)cc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is WDUNFYZJWBRBSF-HKBQPEDESA-N. The full InChI is InChI=1S/C37H43N3O4/c1-35(2,3)44-34(41)40-18-8-9-31(40)32-38-29-17-14-23(21-30(29)39-32)22-12-15-27-24(19-22)10-11-25-20-26(13-16-28(25)27)33-42-36(4,5)37(6,7)43-33/h12-17,19-21,31,33H,8-11,18H2,1-7H3,(H,38,39)/t31-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 593.77 g/mol, XLogP of 8.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[7-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118569331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).