(2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide

C20H32N4O2S — CID 124838449

IUPAC(2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCc1nc(S[C@H](C(=O)NC(N)=O)C(C)C)n([C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C20H32N4O2S/c1-10(2)17(18(25)23-19(21)26)27-20-22-11(3)12(4)24(20)13(5)16-9-14-6-7-15(16)8-14/h10,13-17H,6-9H2,1-5H3,(H3,21,23,25,26)/t13-,14+,15+,16-,17+/m1/s1
InChIKeyVOQBIFNUTDIVOV-HMDCTGQHSA-N
MW392.57 g/mol
LogP3.81
Rot. Bonds6

About (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide

(2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide (PubChem CID 124838449) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
PubChem CID124838449
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name(2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCc1nc(S[C@H](C(=O)NC(N)=O)C(C)C)n([C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C20H32N4O2S/c1-10(2)17(18(25)23-19(21)26)27-20-22-11(3)12(4)24(20)13(5)16-9-14-6-7-15(16)8-14/h10,13-17H,6-9H2,1-5H3,(H3,21,23,25,26)/t13-,14+,15+,16-,17+/m1/s1
InChIKeyVOQBIFNUTDIVOV-HMDCTGQHSA-N
XLogP3.81
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide (CID 124838449) is (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide is Cc1nc(S[C@H](C(=O)NC(N)=O)C(C)C)n([C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C.
What is the InChIKey of (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
The InChIKey is VOQBIFNUTDIVOV-HMDCTGQHSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-10(2)17(18(25)23-19(21)26)27-20-22-11(3)12(4)24(20)13(5)16-9-14-6-7-15(16)8-14/h10,13-17H,6-9H2,1-5H3,(H3,21,23,25,26)/t13-,14+,15+,16-,17+/m1/s1.
What are the key properties of (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
(2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide has a molecular weight of 392.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 124838449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).