tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate

C43H51N5O4S2 — CID 58348589

IUPACtert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)C[C@@H](C2=Nc3ccc(-c4cc5sc(-c6ccc7nc([C@@H]8CC(C)(C)CN8C(=O)OC(C)(C)C)[nH]c7c6)cc5s4)cc3C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C43H51N5O4S2/c1-40(2,3)51-38(49)47-22-42(7,8)20-31(47)30-17-26-15-24(11-13-27(26)44-30)33-18-35-36(53-33)19-34(54-35)25-12-14-28-29(16-25)46-37(45-28)32-21-43(9,10)23-48(32)39(50)52-41(4,5)6/h11-16,18-19,31-32H,17,20-23H2,1-10H3,(H,45,46)/t31-,32-/m0/s1
InChIKeyUEYBSGHUUWMQLI-ACHIHNKUSA-N
MW766.05 g/mol
LogP11.55
Rot. Bonds4

About tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 58348589) has the molecular formula C43H51N5O4S2 and a molecular weight of 766.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate
PubChem CID58348589
Molecular FormulaC43H51N5O4S2
Molecular Weight766.05 g/mol
Exact Mass765.34
IUPAC Nametert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)C[C@@H](C2=Nc3ccc(-c4cc5sc(-c6ccc7nc([C@@H]8CC(C)(C)CN8C(=O)OC(C)(C)C)[nH]c7c6)cc5s4)cc3C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C43H51N5O4S2/c1-40(2,3)51-38(49)47-22-42(7,8)20-31(47)30-17-26-15-24(11-13-27(26)44-30)33-18-35-36(53-33)19-34(54-35)25-12-14-28-29(16-25)46-37(45-28)32-21-43(9,10)23-48(32)39(50)52-41(4,5)6/h11-16,18-19,31-32H,17,20-23H2,1-10H3,(H,45,46)/t31-,32-/m0/s1
InChIKeyUEYBSGHUUWMQLI-ACHIHNKUSA-N
XLogP11.55
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.05
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate (CID 58348589) is tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate is CC1(C)C[C@@H](C2=Nc3ccc(-c4cc5sc(-c6ccc7nc([C@@H]8CC(C)(C)CN8C(=O)OC(C)(C)C)[nH]c7c6)cc5s4)cc3C2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is UEYBSGHUUWMQLI-ACHIHNKUSA-N. The full InChI is InChI=1S/C43H51N5O4S2/c1-40(2,3)51-38(49)47-22-42(7,8)20-31(47)30-17-26-15-24(11-13-27(26)44-30)33-18-35-36(53-33)19-34(54-35)25-12-14-28-29(16-25)46-37(45-28)32-21-43(9,10)23-48(32)39(50)52-41(4,5)6/h11-16,18-19,31-32H,17,20-23H2,1-10H3,(H,45,46)/t31-,32-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 766.05 g/mol, XLogP of 11.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58348589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).