methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H47F2N7O4 — CID 58313085

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]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(-c3ccc(-c4cnc(C5CCC6(CCC(F)(F)CC6)N5C(C)=O)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H47F2N7O4/c1-24(2)34(47-38(52)53-4)37(51)48-21-5-6-32(48)35-43-22-30(45-35)28-11-7-26(8-12-28)27-9-13-29(14-10-27)31-23-44-36(46-31)33-15-16-39(49(33)25(3)50)17-19-40(41,42)20-18-39/h7-14,22-24,32-34H,5-6,15-21H2,1-4H3,(H,43,45)(H,44,46)(H,47,52)/t32-,33?,34-/m0/s1
InChIKeySNRXOPQBKGTIBO-ICUIMKRYSA-N
MW727.86 g/mol
LogP7.81
Rot. Bonds8

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313085) has the molecular formula C40H47F2N7O4 and a molecular weight of 727.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58313085
Molecular FormulaC40H47F2N7O4
Molecular Weight727.86 g/mol
Exact Mass727.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]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(-c3ccc(-c4cnc(C5CCC6(CCC(F)(F)CC6)N5C(C)=O)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H47F2N7O4/c1-24(2)34(47-38(52)53-4)37(51)48-21-5-6-32(48)35-43-22-30(45-35)28-11-7-26(8-12-28)27-9-13-29(14-10-27)31-23-44-36(46-31)33-15-16-39(49(33)25(3)50)17-19-40(41,42)20-18-39/h7-14,22-24,32-34H,5-6,15-21H2,1-4H3,(H,43,45)(H,44,46)(H,47,52)/t32-,33?,34-/m0/s1
InChIKeySNRXOPQBKGTIBO-ICUIMKRYSA-N
XLogP7.81
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313085) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]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(-c3ccc(-c4cnc(C5CCC6(CCC(F)(F)CC6)N5C(C)=O)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SNRXOPQBKGTIBO-ICUIMKRYSA-N. The full InChI is InChI=1S/C40H47F2N7O4/c1-24(2)34(47-38(52)53-4)37(51)48-21-5-6-32(48)35-43-22-30(45-35)28-11-7-26(8-12-28)27-9-13-29(14-10-27)31-23-44-36(46-31)33-15-16-39(49(33)25(3)50)17-19-40(41,42)20-18-39/h7-14,22-24,32-34H,5-6,15-21H2,1-4H3,(H,43,45)(H,44,46)(H,47,52)/t32-,33?,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 727.86 g/mol, XLogP of 7.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(1-acetyl-8,8-difluoro-1-azaspiro[4.5]decan-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).