[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate

C33H50N2O6S — CID 11039307

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C33H50N2O6S/c1-24(34-31(37)40-22-25-13-7-4-8-14-25)30(36)41-29-21-26-19-20-33(29,32(26,2)3)23-42(38,39)35(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4,7-8,13-14,24,26-29H,5-6,9-12,15-23H2,1-3H3,(H,34,37)/t24-,26-,29-,33-/m0/s1
InChIKeyYVMBVOAXXHQKHF-ICPMGRKSSA-N
MW602.84 g/mol
LogP6.34
Rot. Bonds10

About [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11039307) has the molecular formula C33H50N2O6S and a molecular weight of 602.84 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11039307
Molecular FormulaC33H50N2O6S
Molecular Weight602.84 g/mol
Exact Mass602.34
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C33H50N2O6S/c1-24(34-31(37)40-22-25-13-7-4-8-14-25)30(36)41-29-21-26-19-20-33(29,32(26,2)3)23-42(38,39)35(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4,7-8,13-14,24,26-29H,5-6,9-12,15-23H2,1-3H3,(H,34,37)/t24-,26-,29-,33-/m0/s1
InChIKeyYVMBVOAXXHQKHF-ICPMGRKSSA-N
XLogP6.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 134972679
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3R)-3-(2-fluorophenyl)-2-formamido-3-hydroxypropanoate
CID 177452821
benzyl (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 141320160
3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
CID 170438810
3-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
CID 170438813
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 10952065
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
CID 10985056
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
CID 11006716
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11061404
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 44890673
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(benzylamino)pent-4-enoate
CID 101211226

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate (CID 11039307) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C.
What is the InChIKey of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YVMBVOAXXHQKHF-ICPMGRKSSA-N. The full InChI is InChI=1S/C33H50N2O6S/c1-24(34-31(37)40-22-25-13-7-4-8-14-25)30(36)41-29-21-26-19-20-33(29,32(26,2)3)23-42(38,39)35(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4,7-8,13-14,24,26-29H,5-6,9-12,15-23H2,1-3H3,(H,34,37)/t24-,26-,29-,33-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 602.84 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11039307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).