[(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid

C22H37N5O4S — CID 68646914

IUPAC[(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid
SMILESCSC(C)(CC(C)(C)C)[C@@H](NC(=O)O)C(=O)N1CCC(N2CN3CN(C)C=C3C2=O)CC1
InChIInChI=1S/C22H37N5O4S/c1-21(2,3)12-22(4,32-6)17(23-20(30)31)19(29)25-9-7-15(8-10-25)27-14-26-13-24(5)11-16(26)18(27)28/h11,15,17,23H,7-10,12-14H2,1-6H3,(H,30,31)/t17-,22?/m0/s1
InChIKeyHHLORJOEYONPSH-LBOXEOMUSA-N
MW467.64 g/mol
LogP2.02
Rot. Bonds6

About [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid

[(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid (PubChem CID 68646914) has the molecular formula C22H37N5O4S and a molecular weight of 467.64 g/mol. Its IUPAC name is [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid
PubChem CID68646914
Molecular FormulaC22H37N5O4S
Molecular Weight467.64 g/mol
Exact Mass467.26
IUPAC Name[(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid
SMILESCSC(C)(CC(C)(C)C)[C@@H](NC(=O)O)C(=O)N1CCC(N2CN3CN(C)C=C3C2=O)CC1
InChIInChI=1S/C22H37N5O4S/c1-21(2,3)12-22(4,32-6)17(23-20(30)31)19(29)25-9-7-15(8-10-25)27-14-26-13-24(5)11-16(26)18(27)28/h11,15,17,23H,7-10,12-14H2,1-6H3,(H,30,31)/t17-,22?/m0/s1
InChIKeyHHLORJOEYONPSH-LBOXEOMUSA-N
XLogP2.02
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid (CID 68646914) is [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid is CSC(C)(CC(C)(C)C)[C@@H](NC(=O)O)C(=O)N1CCC(N2CN3CN(C)C=C3C2=O)CC1.
What is the InChIKey of [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid?
The InChIKey is HHLORJOEYONPSH-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H37N5O4S/c1-21(2,3)12-22(4,32-6)17(23-20(30)31)19(29)25-9-7-15(8-10-25)27-14-26-13-24(5)11-16(26)18(27)28/h11,15,17,23H,7-10,12-14H2,1-6H3,(H,30,31)/t17-,22?/m0/s1.
What are the key properties of [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid?
[(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid has a molecular weight of 467.64 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,5,5-trimethyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 68646914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).