tert-butyl-[(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

C22H35N5O4S — CID 68646913

IUPACtert-butyl-[(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](C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H35N5O4S/c1-14-23-12-16-13-25(19(29)26(14)16)15-8-10-24(11-9-15)18(28)17(22(5,6)32-7)27(20(30)31)21(2,3)4/h12,15,17H,8-11,13H2,1-7H3,(H,30,31)/t17-/m0/s1
InChIKeyOYPKAKFAUBTZOJ-KRWDZBQOSA-N
MW465.62 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl-[(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

tert-butyl-[(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 68646913) has the molecular formula C22H35N5O4S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl-[(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 Nametert-butyl-[(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 CID68646913
Molecular FormulaC22H35N5O4S
Molecular Weight465.62 g/mol
Exact Mass465.24
IUPAC Nametert-butyl-[(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](C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H35N5O4S/c1-14-23-12-16-13-25(19(29)26(14)16)15-8-10-24(11-9-15)18(28)17(22(5,6)32-7)27(20(30)31)21(2,3)4/h12,15,17H,8-11,13H2,1-7H3,(H,30,31)/t17-/m0/s1
InChIKeyOYPKAKFAUBTZOJ-KRWDZBQOSA-N
XLogP3.25
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(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 tert-butyl-[(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 68646913) is tert-butyl-[(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 tert-butyl-[(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 tert-butyl-[(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](C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(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 OYPKAKFAUBTZOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H35N5O4S/c1-14-23-12-16-13-25(19(29)26(14)16)15-8-10-24(11-9-15)18(28)17(22(5,6)32-7)27(20(30)31)21(2,3)4/h12,15,17H,8-11,13H2,1-7H3,(H,30,31)/t17-/m0/s1.
What are the key properties of tert-butyl-[(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?
tert-butyl-[(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 465.62 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(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 68646913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).