[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

C17H26N6O4S — CID 68646743

IUPAC[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSC(C)(C)[C@@H](NC(=O)O)C(=O)N1CCN(N2Cc3cnc(C)n3C2=O)CC1
InChIInChI=1S/C17H26N6O4S/c1-11-18-9-12-10-22(16(27)23(11)12)21-7-5-20(6-8-21)14(24)13(19-15(25)26)17(2,3)28-4/h9,13,19H,5-8,10H2,1-4H3,(H,25,26)/t13-/m0/s1
InChIKeyWRYAKCUFZSVFGN-ZDUSSCGKSA-N
MW410.50 g/mol
LogP0.81
Rot. Bonds5

About [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68646743) has the molecular formula C17H26N6O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68646743
Molecular FormulaC17H26N6O4S
Molecular Weight410.50 g/mol
Exact Mass410.17
IUPAC Name[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSC(C)(C)[C@@H](NC(=O)O)C(=O)N1CCN(N2Cc3cnc(C)n3C2=O)CC1
InChIInChI=1S/C17H26N6O4S/c1-11-18-9-12-10-22(16(27)23(11)12)21-7-5-20(6-8-21)14(24)13(19-15(25)26)17(2,3)28-4/h9,13,19H,5-8,10H2,1-4H3,(H,25,26)/t13-/m0/s1
InChIKeyWRYAKCUFZSVFGN-ZDUSSCGKSA-N
XLogP0.81
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (CID 68646743) is [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is CSC(C)(C)[C@@H](NC(=O)O)C(=O)N1CCN(N2Cc3cnc(C)n3C2=O)CC1.
What is the InChIKey of [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is WRYAKCUFZSVFGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N6O4S/c1-11-18-9-12-10-22(16(27)23(11)12)21-7-5-20(6-8-21)14(24)13(19-15(25)26)17(2,3)28-4/h9,13,19H,5-8,10H2,1-4H3,(H,25,26)/t13-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 410.50 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68646743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).