methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C41H49N7O7S — CID 89447099

IUPACmethyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4o3)cc2)[nH]1)C(C)C
InChIInChI=1S/C41H49N7O7S/c1-22(2)26(17-35(49)53-5)39(50)47-15-7-9-29(47)37-42-20-27(44-37)24-11-13-25(14-12-24)31-18-34-32(55-31)19-33(56-34)28-21-43-38(45-28)30-10-8-16-48(30)40(51)36(23(3)4)46-41(52)54-6/h11-14,18-23,26,29-30,36H,7-10,15-17H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)/t26-,29-,30-,36?/m0/s1
InChIKeyBKGDXRXIVNUESY-WBTGGDIXSA-N
MW783.95 g/mol
LogP7.48
Rot. Bonds12

About methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 89447099) has the molecular formula C41H49N7O7S and a molecular weight of 783.95 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID89447099
Molecular FormulaC41H49N7O7S
Molecular Weight783.95 g/mol
Exact Mass783.34
IUPAC Namemethyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4o3)cc2)[nH]1)C(C)C
InChIInChI=1S/C41H49N7O7S/c1-22(2)26(17-35(49)53-5)39(50)47-15-7-9-29(47)37-42-20-27(44-37)24-11-13-25(14-12-24)31-18-34-32(55-31)19-33(56-34)28-21-43-38(45-28)30-10-8-16-48(30)40(51)36(23(3)4)46-41(52)54-6/h11-14,18-23,26,29-30,36H,7-10,15-17H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)/t26-,29-,30-,36?/m0/s1
InChIKeyBKGDXRXIVNUESY-WBTGGDIXSA-N
XLogP7.48
TPSA175.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.95
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 89447099) is methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4o3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is BKGDXRXIVNUESY-WBTGGDIXSA-N. The full InChI is InChI=1S/C41H49N7O7S/c1-22(2)26(17-35(49)53-5)39(50)47-15-7-9-29(47)37-42-20-27(44-37)24-11-13-25(14-12-24)31-18-34-32(55-31)19-33(56-34)28-21-43-38(45-28)30-10-8-16-48(30)40(51)36(23(3)4)46-41(52)54-6/h11-14,18-23,26,29-30,36H,7-10,15-17H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)/t26-,29-,30-,36?/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 783.95 g/mol, XLogP of 7.48, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 89447099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).