tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C40H45N5O5S2 — CID 67384793

About tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67384793) has the molecular formula C40H45N5O5S2 and a molecular weight of 739.96 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 67384793
• Molecular Formula: C40H45N5O5S2
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.29
• IUPAC Name: tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC1CC(c2nc3ccc(-c4cc5sc(-c6ccc7nc([C@@H]8C[C@H](C)CN8C(=O)OC(C)(C)C)[nH]c7c6)cc5s4)cc3o2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C40H45N5O5S2/c1-21-13-28(44(19-21)37(46)49-39(3,4)5)35-41-25-11-9-23(15-27(25)42-35)31-17-33-34(51-31)18-32(52-33)24-10-12-26-30(16-24)48-36(43-26)29-14-22(2)20-45(29)38(47)50-40(6,7)8/h9-12,15-18,21-22,28-29H,13-14,19-20H2,1-8H3,(H,41,42)/t21-,22?,28-,29?/m0/s1
• InChIKey: WCUVCZSOHQCIQM-LJTXHLDKSA-N
• XLogP: 10.95
• TPSA: 113.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 67384793) is tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC1CC(c2nc3ccc(-c4cc5sc(-c6ccc7nc([C@@H]8C[C@H](C)CN8C(=O)OC(C)(C)C)[nH]c7c6)cc5s4)cc3o2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is WCUVCZSOHQCIQM-LJTXHLDKSA-N. The full InChI is InChI=1S/C40H45N5O5S2/c1-21-13-28(44(19-21)37(46)49-39(3,4)5)35-41-25-11-9-23(15-27(25)42-35)31-17-33-34(51-31)18-32(52-33)24-10-12-26-30(16-24)48-36(43-26)29-14-22(2)20-45(29)38(47)50-40(6,7)8/h9-12,15-18,21-22,28-29H,13-14,19-20H2,1-8H3,(H,41,42)/t21-,22?,28-,29?/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 739.96 g/mol, XLogP of 10.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67384793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).