tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C36H42N6O4S — CID 59611584

About tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59611584) has the molecular formula C36H42N6O4S and a molecular weight of 654.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 59611584
• Molecular Formula: C36H42N6O4S
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.30
• IUPAC Name: tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1
• InChI: InChI=1S/C36H42N6O4S/c1-35(2,3)45-33(43)41-15-7-9-27(41)31-37-19-25(39-31)21-11-13-23-24-14-12-22(18-30(24)47-29(23)17-21)26-20-38-32(40-26)28-10-8-16-42(28)34(44)46-36(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1
• InChIKey: SCJGQJXMXHWDHX-NSOVKSMOSA-N
• XLogP: 8.98
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59611584) is tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is SCJGQJXMXHWDHX-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H42N6O4S/c1-35(2,3)45-33(43)41-15-7-9-27(41)31-37-19-25(39-31)21-11-13-23-24-14-12-22(18-30(24)47-29(23)17-21)26-20-38-32(40-26)28-10-8-16-42(28)34(44)46-36(4,5)6/h11-14,17-20,27-28H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 654.84 g/mol, XLogP of 8.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59611584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).