methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate

C40H48N8O7S — CID 67240873

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@](C)(NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2cc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)[nH]1
InChIInChI=1S/C40H48N8O7S/c1-7-40(4,46-39(52)54-6)37(50)48-17-9-11-28(48)35-42-21-26(44-35)31-19-30-32(56-31)18-29(55-30)24-14-12-23(13-15-24)25-20-41-34(43-25)27-10-8-16-47(27)36(49)33(22(2)3)45-38(51)53-5/h12-15,18-22,27-28,33H,7-11,16-17H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t27-,28-,33-,40-/m0/s1
InChIKeyUAADTTAXVRUDKT-NUPJQKJZSA-N
MW784.94 g/mol
LogP7.17
Rot. Bonds11

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

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67240873) has the molecular formula C40H48N8O7S and a molecular weight of 784.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67240873
Molecular FormulaC40H48N8O7S
Molecular Weight784.94 g/mol
Exact Mass784.34
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@](C)(NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2cc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)[nH]1
InChIInChI=1S/C40H48N8O7S/c1-7-40(4,46-39(52)54-6)37(50)48-17-9-11-28(48)35-42-21-26(44-35)31-19-30-32(56-31)18-29(55-30)24-14-12-23(13-15-24)25-20-41-34(43-25)27-10-8-16-47(27)36(49)33(22(2)3)45-38(51)53-5/h12-15,18-22,27-28,33H,7-11,16-17H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t27-,28-,33-,40-/m0/s1
InChIKeyUAADTTAXVRUDKT-NUPJQKJZSA-N
XLogP7.17
TPSA187.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.94
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate (CID 67240873) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate is CC[C@](C)(NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2cc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UAADTTAXVRUDKT-NUPJQKJZSA-N. The full InChI is InChI=1S/C40H48N8O7S/c1-7-40(4,46-39(52)54-6)37(50)48-17-9-11-28(48)35-42-21-26(44-35)31-19-30-32(56-31)18-29(55-30)24-14-12-23(13-15-24)25-20-41-34(43-25)27-10-8-16-47(27)36(49)33(22(2)3)45-38(51)53-5/h12-15,18-22,27-28,33H,7-11,16-17H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t27-,28-,33-,40-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 784.94 g/mol, XLogP of 7.17, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67240873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).