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

C35H53ClN2O6S — CID 11082896

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
SMILESCOc1ccc(CN(C(=O)CCl)[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/C35H53ClN2O6S/c1-25(37(32(39)22-36)23-26-15-17-30(43-4)18-16-26)33(40)44-31-21-27-19-20-35(31,34(27,2)3)24-45(41,42)38(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h15-18,25,27-29,31H,5-14,19-24H2,1-4H3/t25-,27-,31-,35-/m0/s1
InChIKeyVLMVPMKOXZPODC-FGAJOIMPSA-N
MW665.34 g/mol
LogP6.69
Rot. Bonds12

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

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate (PubChem CID 11082896) has the molecular formula C35H53ClN2O6S and a molecular weight of 665.34 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
PubChem CID11082896
Molecular FormulaC35H53ClN2O6S
Molecular Weight665.34 g/mol
Exact Mass664.33
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
SMILESCOc1ccc(CN(C(=O)CCl)[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/C35H53ClN2O6S/c1-25(37(32(39)22-36)23-26-15-17-30(43-4)18-16-26)33(40)44-31-21-27-19-20-35(31,34(27,2)3)24-45(41,42)38(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h15-18,25,27-29,31H,5-14,19-24H2,1-4H3/t25-,27-,31-,35-/m0/s1
InChIKeyVLMVPMKOXZPODC-FGAJOIMPSA-N
XLogP6.69
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.34
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate?
The IUPAC name of [(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) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate.
What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate?
The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate is COc1ccc(CN(C(=O)CCl)[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-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate?
The InChIKey is VLMVPMKOXZPODC-FGAJOIMPSA-N. The full InChI is InChI=1S/C35H53ClN2O6S/c1-25(37(32(39)22-36)23-26-15-17-30(43-4)18-16-26)33(40)44-31-21-27-19-20-35(31,34(27,2)3)24-45(41,42)38(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h15-18,25,27-29,31H,5-14,19-24H2,1-4H3/t25-,27-,31-,35-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate has a molecular weight of 665.34 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 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-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 11082896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).