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

C18H27N5O4S — CID 68646957

IUPAC[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSC(C)(C)[C@@H](NC(=O)O)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1
InChIInChI=1S/C18H27N5O4S/c1-11-19-9-13-10-22(17(27)23(11)13)12-5-7-21(8-6-12)15(24)14(20-16(25)26)18(2,3)28-4/h9,12,14,20H,5-8,10H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyXMMXNXKIQYUCFL-AWEZNQCLSA-N
MW409.51 g/mol
LogP1.74
Rot. Bonds5

About [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-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)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68646957) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-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)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68646957
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCSC(C)(C)[C@@H](NC(=O)O)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1
InChIInChI=1S/C18H27N5O4S/c1-11-19-9-13-10-22(17(27)23(11)13)12-5-7-21(8-6-12)15(24)14(20-16(25)26)18(2,3)28-4/h9,12,14,20H,5-8,10H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyXMMXNXKIQYUCFL-AWEZNQCLSA-N
XLogP1.74
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)piperidin-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)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (CID 68646957) is [(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-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)piperidin-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)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is CSC(C)(C)[C@@H](NC(=O)O)C(=O)N1CCC(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)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is XMMXNXKIQYUCFL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-11-19-9-13-10-22(17(27)23(11)13)12-5-7-21(8-6-12)15(24)14(20-16(25)26)18(2,3)28-4/h9,12,14,20H,5-8,10H2,1-4H3,(H,25,26)/t14-/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)piperidin-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)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 409.51 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68646957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).