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

C34H52N2O6S2 — CID 12061191

IUPAC[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
SMILESC=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
InChIInChI=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
InChIKeyPVTPGOULOLCGKA-IPKYDJNASA-N
MW648.93 g/mol
LogP6.25
Rot. Bonds12

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

[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate (PubChem CID 12061191) 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] (2R)-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] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
PubChem CID12061191
Molecular FormulaC34H52N2O6S2
Molecular Weight648.93 g/mol
Exact Mass648.33
IUPAC Name[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
SMILESC=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
InChIInChI=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
InChIKeyPVTPGOULOLCGKA-IPKYDJNASA-N
XLogP6.25
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-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] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate (CID 12061191) is [(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-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] (2R)-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] (2R)-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] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?
The InChIKey is PVTPGOULOLCGKA-IPKYDJNASA-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] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate?
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-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] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 12061191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).