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

C33H52N2O5S — CID 10952065

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate
SMILESCOc1ccc(CN[C@@H](C)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C33H52N2O5S/c1-24(34-22-25-15-17-29(39-4)18-16-25)31(36)40-30-21-26-19-20-33(30,32(26,2)3)23-41(37,38)35(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h15-18,24,26-28,30,34H,5-14,19-23H2,1-4H3/t24-,26-,30-,33-/m0/s1
InChIKeyBDVHSKWMWOARDX-MAAYDDIRSA-N
MW588.86 g/mol
LogP6.21
Rot. Bonds11

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

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate (PubChem CID 10952065) has the molecular formula C33H52N2O5S and a molecular weight of 588.86 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate
PubChem CID10952065
Molecular FormulaC33H52N2O5S
Molecular Weight588.86 g/mol
Exact Mass588.36
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate
SMILESCOc1ccc(CN[C@@H](C)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1
InChIInChI=1S/C33H52N2O5S/c1-24(34-22-25-15-17-29(39-4)18-16-25)31(36)40-30-21-26-19-20-33(30,32(26,2)3)23-41(37,38)35(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h15-18,24,26-28,30,34H,5-14,19-23H2,1-4H3/t24-,26-,30-,33-/m0/s1
InChIKeyBDVHSKWMWOARDX-MAAYDDIRSA-N
XLogP6.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.86
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate with MolForge

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Related Compounds

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate
CID 10875905
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate
CID 10930803
1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 10941122
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10952625
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11039307
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 11050794
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoate
CID 11051056
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxoazetidine-2-carboxylate
CID 11082713
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
CID 11082896
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 11104314
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 11104478
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 11136264

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-[(4-methoxyphenyl)methylamino]propanoate?
The IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate (CID 10952065) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate?
The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate is COc1ccc(CN[C@@H](C)C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)cc1.
What is the InChIKey of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate?
The InChIKey is BDVHSKWMWOARDX-MAAYDDIRSA-N. The full InChI is InChI=1S/C33H52N2O5S/c1-24(34-22-25-15-17-29(39-4)18-16-25)31(36)40-30-21-26-19-20-33(30,32(26,2)3)23-41(37,38)35(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h15-18,24,26-28,30,34H,5-14,19-23H2,1-4H3/t24-,26-,30-,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-[(4-methoxyphenyl)methylamino]propanoate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methoxyphenyl)methylamino]propanoate has a molecular weight of 588.86 g/mol, XLogP of 6.21, 11 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-[(4-methoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 10952065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).