methyl 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]carbamate

C46H52N8O5S — CID 58310376

IUPACmethyl 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]carbamate
SMILESCOC(=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/C46H52N8O5S/c1-28(2)40(51-46(57)58-3)44(55)53-22-10-14-34(53)43-48-27-33(50-43)36-24-39-37(59-36)25-38(60-39)30-18-16-29(17-19-30)32-26-47-42(49-32)35-15-11-23-54(35)45(56)41(31-12-6-4-7-13-31)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,24-28,34-35,40-41H,5,8-11,14-15,20-23H2,1-3H3,(H,47,49)(H,48,50)(H,51,57)/t34?,35-,40-,41+/m0/s1
InChIKeyWDMMGWXMKOJEHZ-BHTVIQQNSA-N
MW829.04 g/mol
LogP8.88
Rot. Bonds11

About methyl 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]carbamate

methyl 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]carbamate (PubChem CID 58310376) has the molecular formula C46H52N8O5S and a molecular weight of 829.04 g/mol. Its IUPAC name is methyl 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]carbamate.

Molecular Properties

Compound Namemethyl 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]carbamate
PubChem CID58310376
Molecular FormulaC46H52N8O5S
Molecular Weight829.04 g/mol
Exact Mass828.38
IUPAC Namemethyl 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]carbamate
SMILESCOC(=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/C46H52N8O5S/c1-28(2)40(51-46(57)58-3)44(55)53-22-10-14-34(53)43-48-27-33(50-43)36-24-39-37(59-36)25-38(60-39)30-18-16-29(17-19-30)32-26-47-42(49-32)35-15-11-23-54(35)45(56)41(31-12-6-4-7-13-31)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,24-28,34-35,40-41H,5,8-11,14-15,20-23H2,1-3H3,(H,47,49)(H,48,50)(H,51,57)/t34?,35-,40-,41+/m0/s1
InChIKeyWDMMGWXMKOJEHZ-BHTVIQQNSA-N
XLogP8.88
TPSA152.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.04
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]carbamate?
The IUPAC name of methyl 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]carbamate (CID 58310376) is methyl 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]carbamate.
What is the SMILES notation for methyl 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]carbamate?
The canonical SMILES for methyl 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]carbamate is COC(=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 methyl 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]carbamate?
The InChIKey is WDMMGWXMKOJEHZ-BHTVIQQNSA-N. The full InChI is InChI=1S/C46H52N8O5S/c1-28(2)40(51-46(57)58-3)44(55)53-22-10-14-34(53)43-48-27-33(50-43)36-24-39-37(59-36)25-38(60-39)30-18-16-29(17-19-30)32-26-47-42(49-32)35-15-11-23-54(35)45(56)41(31-12-6-4-7-13-31)52-20-8-5-9-21-52/h4,6-7,12-13,16-19,24-28,34-35,40-41H,5,8-11,14-15,20-23H2,1-3H3,(H,47,49)(H,48,50)(H,51,57)/t34?,35-,40-,41+/m0/s1.
What are the key properties of methyl 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]carbamate?
methyl 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]carbamate has a molecular weight of 829.04 g/mol, XLogP of 8.88, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]carbamate is sourced from PubChem (CID 58310376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).