tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C42H47N7O5S2 — CID 67240219

About tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67240219) has the molecular formula C42H47N7O5S2 and a molecular weight of 794.02 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 67240219
• Molecular Formula: C42H47N7O5S2
• Molecular Weight: 794.02 g/mol
• Exact Mass: 793.31
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3cc4sc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)cc5)cc4s3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C42H47N7O5S2/c1-23(2)36(47-40(51)53-6)39(50)48-17-7-10-31(48)38-44-27-16-15-26(19-28(27)45-38)33-21-35-34(56-33)20-32(55-35)25-13-11-24(12-14-25)29-22-43-37(46-29)30-9-8-18-49(30)41(52)54-42(3,4)5/h11-16,19-23,30-31,36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,51)/t30-,31?,36-/m0/s1
• InChIKey: HMYCOKWFUVSXLK-FESWSSEZSA-N
• XLogP: 9.68
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.02
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67240219) is tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3cc4sc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)cc5)cc4s3)cc2[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is HMYCOKWFUVSXLK-FESWSSEZSA-N. The full InChI is InChI=1S/C42H47N7O5S2/c1-23(2)36(47-40(51)53-6)39(50)48-17-7-10-31(48)38-44-27-16-15-26(19-28(27)45-38)33-21-35-34(56-33)20-32(55-35)25-13-11-24(12-14-25)29-22-43-37(46-29)30-9-8-18-49(30)41(52)54-42(3,4)5/h11-16,19-23,30-31,36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,51)/t30-,31?,36-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 794.02 g/mol, XLogP of 9.68, 8 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-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67240219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).