methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H46FN7O5 — CID 155062949

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)ccc4o3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C40H46FN7O5/c1-22(2)16-35(49)47-14-6-8-31(47)37-42-20-29(44-37)24-11-13-33-26(17-24)19-34(53-33)27-12-10-25(18-28(27)41)30-21-43-38(45-30)32-9-7-15-48(32)39(50)36(23(3)4)46-40(51)52-5/h10-13,17-23,31-32,36H,6-9,14-16H2,1-5H3,(H,42,44)(H,43,45)(H,46,51)/t31-,32-,36-/m0/s1
InChIKeyAIAPKIFCDIAPGS-QOVAEWSBSA-N
MW723.85 g/mol
LogP7.77
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155062949) has the molecular formula C40H46FN7O5 and a molecular weight of 723.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155062949
Molecular FormulaC40H46FN7O5
Molecular Weight723.85 g/mol
Exact Mass723.35
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)ccc4o3)c(F)c2)[nH]1)C(C)C
InChIInChI=1S/C40H46FN7O5/c1-22(2)16-35(49)47-14-6-8-31(47)37-42-20-29(44-37)24-11-13-33-26(17-24)19-34(53-33)27-12-10-25(18-28(27)41)30-21-43-38(45-30)32-9-7-15-48(32)39(50)36(23(3)4)46-40(51)52-5/h10-13,17-23,31-32,36H,6-9,14-16H2,1-5H3,(H,42,44)(H,43,45)(H,46,51)/t31-,32-,36-/m0/s1
InChIKeyAIAPKIFCDIAPGS-QOVAEWSBSA-N
XLogP7.77
TPSA149.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-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-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155062949) is methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)ccc4o3)c(F)c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AIAPKIFCDIAPGS-QOVAEWSBSA-N. The full InChI is InChI=1S/C40H46FN7O5/c1-22(2)16-35(49)47-14-6-8-31(47)37-42-20-29(44-37)24-11-13-33-26(17-24)19-34(53-33)27-12-10-25(18-28(27)41)30-21-43-38(45-30)32-9-7-15-48(32)39(50)36(23(3)4)46-40(51)52-5/h10-13,17-23,31-32,36H,6-9,14-16H2,1-5H3,(H,42,44)(H,43,45)(H,46,51)/t31-,32-,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 723.85 g/mol, XLogP of 7.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155062949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).