N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide

C46H52N8O4S — CID 58310166

IUPACN-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2cc3sc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3o2)[nH]1)C(C)C
InChIInChI=1S/C46H52N8O4S/c1-28(2)41(49-29(3)55)45(56)53-22-10-14-35(53)44-48-27-34(51-44)37-24-40-38(58-37)25-39(59-40)31-18-16-30(17-19-31)33-26-47-43(50-33)36-15-11-23-54(36)46(57)42(32-12-6-4-7-13-32)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,24-28,35-36,41-42H,5,8-11,14-15,20-23H2,1-3H3,(H,47,50)(H,48,51)(H,49,55)/t35?,36-,41-,42+/m0/s1
InChIKeyINVYNWNTDDXNKO-SKJJEMGCSA-N
MW813.04 g/mol
LogP8.66
Rot. Bonds11

About N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide

N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (PubChem CID 58310166) has the molecular formula C46H52N8O4S and a molecular weight of 813.04 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
PubChem CID58310166
Molecular FormulaC46H52N8O4S
Molecular Weight813.04 g/mol
Exact Mass812.38
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2cc3sc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3o2)[nH]1)C(C)C
InChIInChI=1S/C46H52N8O4S/c1-28(2)41(49-29(3)55)45(56)53-22-10-14-35(53)44-48-27-34(51-44)37-24-40-38(58-37)25-39(59-40)31-18-16-30(17-19-31)33-26-47-43(50-33)36-15-11-23-54(36)46(57)42(32-12-6-4-7-13-32)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,24-28,35-36,41-42H,5,8-11,14-15,20-23H2,1-3H3,(H,47,50)(H,48,51)(H,49,55)/t35?,36-,41-,42+/m0/s1
InChIKeyINVYNWNTDDXNKO-SKJJEMGCSA-N
XLogP8.66
TPSA143.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.04
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide (CID 58310166) is N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2cc3sc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3o2)[nH]1)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?
The InChIKey is INVYNWNTDDXNKO-SKJJEMGCSA-N. The full InChI is InChI=1S/C46H52N8O4S/c1-28(2)41(49-29(3)55)45(56)53-22-10-14-35(53)44-48-27-34(51-44)37-24-40-38(58-37)25-39(59-40)31-18-16-30(17-19-31)33-26-47-43(50-33)36-15-11-23-54(36)46(57)42(32-12-6-4-7-13-32)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,24-28,35-36,41-42H,5,8-11,14-15,20-23H2,1-3H3,(H,47,50)(H,48,51)(H,49,55)/t35?,36-,41-,42+/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide?
N-[(2S)-3-methyl-1-oxo-1-[2-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide has a molecular weight of 813.04 g/mol, XLogP of 8.66, 11 rotatable bonds, 3 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-[5-[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]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 58310166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).