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

C47H53N7O4S — CID 58310378

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

N-[(2S)-3-methyl-1-oxo-1-[2-[4-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (PubChem CID 58310378) has the molecular formula C47H53N7O4S and a molecular weight of 812.05 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[2-[4-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-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-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
• PubChem CID: 58310378
• Molecular Formula: C47H53N7O4S
• Molecular Weight: 812.05 g/mol
• Exact Mass: 811.39
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-[2-[4-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2cc3sc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3o2)C1)C(C)C
• InChI: InChI=1S/C47H53N7O4S/c1-29(2)43(50-30(3)55)46(56)53-22-10-14-37(53)35-24-34(27-48-35)39-25-42-40(58-39)26-41(59-42)32-18-16-31(17-19-32)36-28-49-45(51-36)38-15-11-23-54(38)47(57)44(33-12-6-4-7-13-33)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,25-29,37-38,43-44H,5,8-11,14-15,20-24H2,1-3H3,(H,49,51)(H,50,55)/t37?,38-,43-,44+/m0/s1
• InChIKey: MOCOWWXLOLOFLK-CYVZEGMKSA-N
• XLogP: 8.78
• TPSA: 127.14 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	812.05
LogP ≤ 5	8.78
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-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-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-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (CID 58310378) is N-[(2S)-3-methyl-1-oxo-1-[2-[4-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-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-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-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-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2cc3sc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3o2)C1)C(C)C.

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

The InChIKey is MOCOWWXLOLOFLK-CYVZEGMKSA-N. The full InChI is InChI=1S/C47H53N7O4S/c1-29(2)43(50-30(3)55)46(56)53-22-10-14-37(53)35-24-34(27-48-35)39-25-42-40(58-39)26-41(59-42)32-18-16-31(17-19-32)36-28-49-45(51-36)38-15-11-23-54(38)47(57)44(33-12-6-4-7-13-33)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,25-29,37-38,43-44H,5,8-11,14-15,20-24H2,1-3H3,(H,49,51)(H,50,55)/t37?,38-,43-,44+/m0/s1.

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

N-[(2S)-3-methyl-1-oxo-1-[2-[4-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide has a molecular weight of 812.05 g/mol, XLogP of 8.78, 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-[5-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 58310378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).