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

C31H45N3O4S — CID 134884408

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(S(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](N)(C#N)Cc1ccccc1)C2
InChIInChI=1S/C31H45N3O4S/c1-29(2)24-18-19-31(29,27(20-24)38-28(35)30(33,22-32)21-23-12-6-3-7-13-23)39(36,37)34(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3,6-7,12-13,24-27H,4-5,8-11,14-21,33H2,1-2H3/t24-,27-,30-,31-/m1/s1
InChIKeyHABAUGDLELRIEX-XQQDTOEMSA-N
MW555.79 g/mol
LogP5.24
Rot. Bonds8

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate (PubChem CID 134884408) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate
PubChem CID134884408
Molecular FormulaC31H45N3O4S
Molecular Weight555.79 g/mol
Exact Mass555.31
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate
SMILESCC1(C)[C@@H]2CC[C@@]1(S(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](N)(C#N)Cc1ccccc1)C2
InChIInChI=1S/C31H45N3O4S/c1-29(2)24-18-19-31(29,27(20-24)38-28(35)30(33,22-32)21-23-12-6-3-7-13-23)39(36,37)34(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3,6-7,12-13,24-27H,4-5,8-11,14-21,33H2,1-2H3/t24-,27-,30-,31-/m1/s1
InChIKeyHABAUGDLELRIEX-XQQDTOEMSA-N
XLogP5.24
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.79
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-phenylpropanoate
CID 134870537
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-(aminomethyl)-3-phenylpropanoate
CID 134884259
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-3-phenylpropanoate
CID 134884507
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-2-cyano-3-phenylpropanoate
CID 134925846
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-2-cyano-3-methylbutanoate
CID 9985969
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-phenylacetate
CID 10053030
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-phenylpentanoate
CID 10257689
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-benzylbutanoate
CID 10348341
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-2-cyanobutanoate
CID 10371049
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2,3-diphenylpropanoate
CID 10371837
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-phenylpent-4-enoate
CID 10460870
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyano-2-phenylpropanoate
CID 10482793

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate?
The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate (CID 134884408) is [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate.
What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate?
The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate is CC1(C)[C@@H]2CC[C@@]1(S(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](OC(=O)[C@](N)(C#N)Cc1ccccc1)C2.
What is the InChIKey of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate?
The InChIKey is HABAUGDLELRIEX-XQQDTOEMSA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-29(2)24-18-19-31(29,27(20-24)38-28(35)30(33,22-32)21-23-12-6-3-7-13-23)39(36,37)34(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3,6-7,12-13,24-27H,4-5,8-11,14-21,33H2,1-2H3/t24-,27-,30-,31-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-amino-2-cyano-3-phenylpropanoate has a molecular weight of 555.79 g/mol, XLogP of 5.24, 8 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] (2R)-2-amino-2-cyano-3-phenylpropanoate is sourced from PubChem (CID 134884408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).