[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate

About [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate (PubChem CID 12061192) has the molecular formula C34H52N2O6S2 and a molecular weight of 648.93 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Name	[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
PubChem CID	12061192
Molecular Formula	C34H52N2O6S2
Molecular Weight	648.93 g/mol
Exact Mass	648.33
IUPAC Name	[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
SMILES	C=CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChI	InChI=1S/C34H52N2O6S2/c1-5-12-30(35-44(40,41)29-19-17-25(2)18-20-29)32(37)42-31-23-26-21-22-34(31,33(26,3)4)24-43(38,39)36(27-13-8-6-9-14-27)28-15-10-7-11-16-28/h5,17-20,26-28,30-31,35H,1,6-16,21-24H2,2-4H3/t26-,30+,31-,34-/m1/s1
InChIKey	PVTPGOULOLCGKA-UODUMUCTSA-N
XLogP	6.25
TPSA	109.85 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.93
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?

The IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate (CID 12061192) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate.

What is the SMILES notation for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?

The canonical SMILES for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate is C=CC[C@H](NS(=O)(=O)c1ccc(C)cc1)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 [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?

The InChIKey is PVTPGOULOLCGKA-UODUMUCTSA-N. The full InChI is InChI=1S/C34H52N2O6S2/c1-5-12-30(35-44(40,41)29-19-17-25(2)18-20-29)32(37)42-31-23-26-21-22-34(31,33(26,3)4)24-43(38,39)36(27-13-8-6-9-14-27)28-15-10-7-11-16-28/h5,17-20,26-28,30-31,35H,1,6-16,21-24H2,2-4H3/t26-,30+,31-,34-/m1/s1.

What are the key properties of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate has a molecular weight of 648.93 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 12061192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).