[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate

C27H45N3O4S — CID 134927107

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate
SMILESCC(C)[C@](N)(C#N)C(=O)O[C@@H]1C[C@H]2CC[C@]1(S(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C27H45N3O4S/c1-19(2)26(29,18-28)24(31)34-23-17-20-15-16-27(23,25(20,3)4)35(32,33)30(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h19-23H,5-17,29H2,1-4H3/t20-,23-,26-,27-/m1/s1
InChIKeyYIWQOTNMCNCMMF-CYPYXQILSA-N
MW507.74 g/mol
LogP4.65
Rot. Bonds7

About [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate (PubChem CID 134927107) has the molecular formula C27H45N3O4S and a molecular weight of 507.74 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate
PubChem CID134927107
Molecular FormulaC27H45N3O4S
Molecular Weight507.74 g/mol
Exact Mass507.31
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate
SMILESCC(C)[C@](N)(C#N)C(=O)O[C@@H]1C[C@H]2CC[C@]1(S(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C27H45N3O4S/c1-19(2)26(29,18-28)24(31)34-23-17-20-15-16-27(23,25(20,3)4)35(32,33)30(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h19-23H,5-17,29H2,1-4H3/t20-,23-,26-,27-/m1/s1
InChIKeyYIWQOTNMCNCMMF-CYPYXQILSA-N
XLogP4.65
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.74
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate (CID 134927107) is [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate is CC(C)[C@](N)(C#N)C(=O)O[C@@H]1C[C@H]2CC[C@]1(S(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate?
The InChIKey is YIWQOTNMCNCMMF-CYPYXQILSA-N. The full InChI is InChI=1S/C27H45N3O4S/c1-19(2)26(29,18-28)24(31)34-23-17-20-15-16-27(23,25(20,3)4)35(32,33)30(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h19-23H,5-17,29H2,1-4H3/t20-,23-,26-,27-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate has a molecular weight of 507.74 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-methylbutanoate is sourced from PubChem (CID 134927107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).