tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C36H43N7O5S2 — CID 58310363

About tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58310363) has the molecular formula C36H43N7O5S2 and a molecular weight of 717.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58310363
• Molecular Formula: C36H43N7O5S2
• Molecular Weight: 717.92 g/mol
• Exact Mass: 717.28
• IUPAC Name: tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C36H43N7O5S2/c1-19(2)30(41-34(45)47-6)33(44)42-13-7-10-25(42)32-38-21-12-11-20(15-22(21)39-32)26-16-28-29(49-26)17-27(50-28)23-18-37-31(40-23)24-9-8-14-43(24)35(46)48-36(3,4)5/h11-12,15-19,24-25,30H,7-10,13-14H2,1-6H3,(H,37,40)(H,38,39)(H,41,45)/t24-,25-,30-/m0/s1
• InChIKey: WKJXELFXCNDNPZ-QRQMUESOSA-N
• XLogP: 8.01
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.92
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58310363) is tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4s3)cc2[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is WKJXELFXCNDNPZ-QRQMUESOSA-N. The full InChI is InChI=1S/C36H43N7O5S2/c1-19(2)30(41-34(45)47-6)33(44)42-13-7-10-25(42)32-38-21-12-11-20(15-22(21)39-32)26-16-28-29(49-26)17-27(50-28)23-18-37-31(40-23)24-9-8-14-43(24)35(46)48-36(3,4)5/h11-12,15-19,24-25,30H,7-10,13-14H2,1-6H3,(H,37,40)(H,38,39)(H,41,45)/t24-,25-,30-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 717.92 g/mol, XLogP of 8.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58310363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).