N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide

C47H53N7O3S2 — CID 147218237

About N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide

N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (PubChem CID 147218237) has the molecular formula C47H53N7O3S2 and a molecular weight of 828.12 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
• PubChem CID: 147218237
• Molecular Formula: C47H53N7O3S2
• Molecular Weight: 828.12 g/mol
• Exact Mass: 827.37
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2csc3c(-c4ccc(-c5cnc(C6CCCN6C(=O)C(c6ccccc6)N6CCCCC6)[nH]5)cc4)csc23)C1)C(C)C
• InChI: InChI=1S/C47H53N7O3S2/c1-29(2)41(50-30(3)55)46(56)53-22-10-14-39(53)37-24-34(25-48-37)36-28-59-43-35(27-58-44(36)43)31-16-18-32(19-17-31)38-26-49-45(51-38)40-15-11-23-54(40)47(57)42(33-12-6-4-7-13-33)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,25-29,39-42H,5,8-11,14-15,20-24H2,1-3H3,(H,49,51)(H,50,55)/t39?,40?,41-,42?/m0/s1
• InChIKey: CGNUFMSDRDOYFI-FCFABQGBSA-N
• XLogP: 9.25
• TPSA: 114.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.12
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (CID 147218237) is N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2csc3c(-c4ccc(-c5cnc(C6CCCN6C(=O)C(c6ccccc6)N6CCCCC6)[nH]5)cc4)csc23)C1)C(C)C.

What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

The InChIKey is CGNUFMSDRDOYFI-FCFABQGBSA-N. The full InChI is InChI=1S/C47H53N7O3S2/c1-29(2)41(50-30(3)55)46(56)53-22-10-14-39(53)37-24-34(25-48-37)36-28-59-43-35(27-58-44(36)43)31-16-18-32(19-17-31)38-26-49-45(51-38)40-15-11-23-54(40)47(57)42(33-12-6-4-7-13-33)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,25-29,39-42H,5,8-11,14-15,20-24H2,1-3H3,(H,49,51)(H,50,55)/t39?,40?,41-,42?/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?

N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide has a molecular weight of 828.12 g/mol, XLogP of 9.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-oxo-1-[2-[4-[6-[4-[2-[1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 147218237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).