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

C20H32N6O4S — CID 68646840

IUPACtert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSCC[C@H](C(=O)N1CCN(N2Cc3cnc(C)n3C2=O)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H32N6O4S/c1-14-21-12-15-13-24(18(28)25(14)15)23-9-7-22(8-10-23)17(27)16(6-11-31-5)26(19(29)30)20(2,3)4/h12,16H,6-11,13H2,1-5H3,(H,29,30)/t16-/m1/s1
InChIKeyIADXIXXUGKRSNO-MRXNPFEDSA-N
MW452.58 g/mol
LogP1.93
Rot. Bonds6

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

tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68646840) has the molecular formula C20H32N6O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68646840
Molecular FormulaC20H32N6O4S
Molecular Weight452.58 g/mol
Exact Mass452.22
IUPAC Nametert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSCC[C@H](C(=O)N1CCN(N2Cc3cnc(C)n3C2=O)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H32N6O4S/c1-14-21-12-15-13-24(18(28)25(14)15)23-9-7-22(8-10-23)17(27)16(6-11-31-5)26(19(29)30)20(2,3)4/h12,16H,6-11,13H2,1-5H3,(H,29,30)/t16-/m1/s1
InChIKeyIADXIXXUGKRSNO-MRXNPFEDSA-N
XLogP1.93
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (CID 68646840) is tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is CSCC[C@H](C(=O)N1CCN(N2Cc3cnc(C)n3C2=O)CC1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is IADXIXXUGKRSNO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H32N6O4S/c1-14-21-12-15-13-24(18(28)25(14)15)23-9-7-22(8-10-23)17(27)16(6-11-31-5)26(19(29)30)20(2,3)4/h12,16H,6-11,13H2,1-5H3,(H,29,30)/t16-/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 452.58 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68646840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).