tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate

C43H53N7O8S — CID 67240725

IUPACtert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4sc(-c5cn(C(=O)OC(C)(C)C)c(C6CCCN6C(=O)OC(C)(C)C)n5)cc4o3)cc2)[nH]1)C(C)C
InChIInChI=1S/C43H53N7O8S/c1-24(2)35(47-39(52)55-9)38(51)48-18-10-12-29(48)36-44-22-27(45-36)25-14-16-26(17-15-25)31-20-34-32(56-31)21-33(59-34)28-23-50(41(54)58-43(6,7)8)37(46-28)30-13-11-19-49(30)40(53)57-42(3,4)5/h14-17,20-24,29-30,35H,10-13,18-19H2,1-9H3,(H,44,45)(H,47,52)/t29?,30?,35-/m0/s1
InChIKeyUXEYBZGTXGYYHL-FBAFCUQESA-N
MW828.00 g/mol
LogP9.31
Rot. Bonds8

About tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate

tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate (PubChem CID 67240725) has the molecular formula C43H53N7O8S and a molecular weight of 828.00 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
PubChem CID67240725
Molecular FormulaC43H53N7O8S
Molecular Weight828.00 g/mol
Exact Mass827.37
IUPAC Nametert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4sc(-c5cn(C(=O)OC(C)(C)C)c(C6CCCN6C(=O)OC(C)(C)C)n5)cc4o3)cc2)[nH]1)C(C)C
InChIInChI=1S/C43H53N7O8S/c1-24(2)35(47-39(52)55-9)38(51)48-18-10-12-29(48)36-44-22-27(45-36)25-14-16-26(17-15-25)31-20-34-32(56-31)21-33(59-34)28-23-50(41(54)58-43(6,7)8)37(46-28)30-13-11-19-49(30)40(53)57-42(3,4)5/h14-17,20-24,29-30,35H,10-13,18-19H2,1-9H3,(H,44,45)(H,47,52)/t29?,30?,35-/m0/s1
InChIKeyUXEYBZGTXGYYHL-FBAFCUQESA-N
XLogP9.31
TPSA174.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.00
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate (CID 67240725) is tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4sc(-c5cn(C(=O)OC(C)(C)C)c(C6CCCN6C(=O)OC(C)(C)C)n5)cc4o3)cc2)[nH]1)C(C)C.
What is the InChIKey of tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate?
The InChIKey is UXEYBZGTXGYYHL-FBAFCUQESA-N. The full InChI is InChI=1S/C43H53N7O8S/c1-24(2)35(47-39(52)55-9)38(51)48-18-10-12-29(48)36-44-22-27(45-36)25-14-16-26(17-15-25)31-20-34-32(56-31)21-33(59-34)28-23-50(41(54)58-43(6,7)8)37(46-28)30-13-11-19-49(30)40(53)57-42(3,4)5/h14-17,20-24,29-30,35H,10-13,18-19H2,1-9H3,(H,44,45)(H,47,52)/t29?,30?,35-/m0/s1.
What are the key properties of tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate?
tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate has a molecular weight of 828.00 g/mol, XLogP of 9.31, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate is sourced from PubChem (CID 67240725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).