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

C18H29N5O4S — CID 68646958

IUPAC[(2S)-3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[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(N2CN3CN(C)C=C3C2=O)CC1
InChIInChI=1S/C18H29N5O4S/c1-18(2,28-4)14(19-17(26)27)16(25)21-7-5-12(6-8-21)23-11-22-10-20(3)9-13(22)15(23)24/h9,12,14,19H,5-8,10-11H2,1-4H3,(H,26,27)/t14-/m0/s1
InChIKeyKTBHFIWEPCSWSU-AWEZNQCLSA-N
MW411.53 g/mol
LogP0.60
Rot. Bonds5

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

[(2S)-3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68646958) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[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-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68646958
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC Name[(2S)-3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[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(N2CN3CN(C)C=C3C2=O)CC1
InChIInChI=1S/C18H29N5O4S/c1-18(2,28-4)14(19-17(26)27)16(25)21-7-5-12(6-8-21)23-11-22-10-20(3)9-13(22)15(23)24/h9,12,14,19H,5-8,10-11H2,1-4H3,(H,26,27)/t14-/m0/s1
InChIKeyKTBHFIWEPCSWSU-AWEZNQCLSA-N
XLogP0.60
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 50.60
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-(2-methyl-7-oxo-3,5-dihydroimidazo[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-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (CID 68646958) is [(2S)-3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[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-(2-methyl-7-oxo-3,5-dihydroimidazo[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-(2-methyl-7-oxo-3,5-dihydroimidazo[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(N2CN3CN(C)C=C3C2=O)CC1.
What is the InChIKey of [(2S)-3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is KTBHFIWEPCSWSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-18(2,28-4)14(19-17(26)27)16(25)21-7-5-12(6-8-21)23-11-22-10-20(3)9-13(22)15(23)24/h9,12,14,19H,5-8,10-11H2,1-4H3,(H,26,27)/t14-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 411.53 g/mol, XLogP of 0.60, 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-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68646958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).